UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Olaparib Olaparib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1 0.39 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 5 0.36 Binding ≤ 1μM
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1 0.39 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 5 0.36 Binding ≤ 10μM
TNKS1_HUMAN O95271 Tankyrase-1, Human 1500 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 9.1 -26.89 1 7 0 86 434.471 4 ↓
Hi High (pH 8-9.5) 2.98 7.06 -66.41 0 7 -1 89 433.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.28 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.30 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 120 0.27 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.25 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.26 Binding ≤ 10μM
RON-1-E Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
TYRO3-1-E Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.26 Binding ≤ 10μM
Z103342-1-O NCI-H1993 (cluster #1 Of 1), Other Other 150 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 20 0.30 Binding ≤ 1μM
RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 1.8 0.34 Binding ≤ 1μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 290 0.25 Binding ≤ 1μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 190 0.26 Binding ≤ 1μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 14 0.31 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 78 0.28 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 120 0.27 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 16 0.30 Binding ≤ 1μM
TYRO3_HUMAN Q06418 Tyrosine-protein Kinase Receptor TYRO3, Human 4.3 0.33 Binding ≤ 1μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1.1 0.35 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 180 0.26 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 20 0.30 Binding ≤ 10μM
RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 1.8 0.34 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 290 0.25 Binding ≤ 10μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 190 0.26 Binding ≤ 10μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 14 0.31 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 78 0.28 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 120 0.27 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 16 0.30 Binding ≤ 10μM
TYRO3_HUMAN Q06418 Tyrosine-protein Kinase Receptor TYRO3, Human 4.3 0.33 Binding ≤ 10μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1.1 0.35 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 180 0.26 Binding ≤ 10μM
Z103342 Z103342 NCI-H1993 150 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.28 9.55 -18.35 3 8 0 108 512.9 7 ↓
Ref Reference (pH 7) 3.08 8.8 -49.02 2 8 -1 111 511.892 7 ↓
Mid Mid (pH 6-8) 4.34 8.9 -18.53 3 8 0 112 512.9 7 ↓

Analogs

36520252
36520252

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Popular Name: Dapagliflozin Dapagliflozin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A1-1-E Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
SC5A2-1-E Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
SC5A4-1-E Low Affinity Sodium-glucose Cotransporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
SC5AB-1-E Sodium/myo-inositol Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC5A4_HUMAN Q9NY91 Low Affinity Sodium-glucose Cotransporter, Human 1.35 0.44 Binding ≤ 1μM
SC5A1_HUMAN P13866 Sodium/glucose Cotransporter 1, Human 3.2 0.42 Binding ≤ 1μM
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 3 0.43 Binding ≤ 1μM
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 0.49 0.47 Binding ≤ 1μM
SC5AB_HUMAN Q8WWX8 Sodium/myo-inositol Cotransporter 2, Human 380 0.32 Binding ≤ 1μM
SC5A4_HUMAN Q9NY91 Low Affinity Sodium-glucose Cotransporter, Human 1.35 0.44 Binding ≤ 10μM
SC5A1_HUMAN P13866 Sodium/glucose Cotransporter 1, Human 1200 0.30 Binding ≤ 10μM
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 3 0.43 Binding ≤ 10μM
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 0.49 0.47 Binding ≤ 10μM
SC5AB_HUMAN Q8WWX8 Sodium/myo-inositol Cotransporter 2, Human 380 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 -8.97 -10.83 4 6 0 99 408.878 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Telaprevir Telaprevir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 4400 0.15 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 630 0.18 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.16 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.17 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.21 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.22 Binding ≤ 10μM
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.15 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 44 0.21 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 9600 0.14 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 630 0.18 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 300 0.19 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 26 0.22 Binding ≤ 1μM
CELA1_HUMAN Q9UNI1 Elastase 1, Human 30 0.21 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 100 0.20 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 680 0.18 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 2300 0.16 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 630 0.18 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 3500 0.16 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 1350 0.17 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 300 0.19 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 26 0.22 Binding ≤ 10μM
CELA1_HUMAN Q9UNI1 Elastase 1, Human 30 0.21 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 100 0.20 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 680 0.18 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 1100 0.17 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 8.42 -16.9 4 13 0 180 679.863 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Telatinib Telatinib

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 -2.8 -17.06 2 8 0 102 409.833 6 ↓

Analogs

14976362
14976362
27182176
27182176

Draw Identity 99% 90% 80% 70%

Popular Name: LY 2157299 LY 2157299

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 -3.09 -20.25 2 6 0 86 369.428 3 ↓

Analogs

3937940
3937940

Draw Identity 99% 90% 80% 70%

Popular Name: Brivanib Brivanib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 148 0.35 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.37 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 148 0.35 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 380 0.33 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 25 0.39 Binding ≤ 1μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 28 0.39 Binding ≤ 1μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 148 0.35 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 380 0.33 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 25 0.39 Binding ≤ 10μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 28 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 5.6 -15.1 2 7 0 85 370.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: VX-702 VX-702

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AVR2B-1-E Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.34 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2600 0.27 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.38 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
NLK-1-E Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AVR2B_HUMAN Q13705 Activin Receptor Type-2B, Human 92 0.34 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 780 0.29 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 3.7 0.41 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 17 0.38 Binding ≤ 1μM
NLK_HUMAN Q9UBE8 Serine/threonine Protein Kinase NLK, Human 160 0.33 Binding ≤ 1μM
AVR2B_HUMAN Q13705 Activin Receptor Type-2B, Human 92 0.34 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 2600 0.27 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 780 0.29 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 3.7 0.41 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 17 0.38 Binding ≤ 10μM
PI4KB_HUMAN Q9UBF8 PI4-kinase Beta Subunit, Human 3300 0.26 Binding ≤ 10μM
NLK_HUMAN Q9UBE8 Serine/threonine Protein Kinase NLK, Human 160 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 5.98 -25.03 4 6 0 102 404.323 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-869 ABT-869

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 760 0.31 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.32 Binding ≤ 10μM
AURKC-2-E Serine/threonine-protein Kinase Aurora-C (cluster #2 Of 2), Eukaryotic Eukaryotes 71 0.36 Binding ≤ 10μM
BMPR2-1-E Bone Morphogenetic Protein Receptor Type-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
CD11A-1-E PITSLRE Serine/threonine-protein Kinase CDC2L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.30 Binding ≤ 10μM
CD11B-1-E PITSLRE Serine/threonine-protein Kinase CDC2L1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 9800 0.25 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.36 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.28 Binding ≤ 10μM
CDK8-1-E Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.35 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.28 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
CLK4-2-E Dual Specificity Protein Kinase CLK4 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.36 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.27 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6500 0.26 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.27 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.32 Binding ≤ 10μM
EPHB3-1-E Ephrin Type-B Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.29 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.32 Binding ≤ 10μM
INSRR-1-E Insulin Receptor-related Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6900 0.26 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.35 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.26 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.30 Binding ≤ 10μM
LATS2-1-E Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.27 Binding ≤ 10μM
LTK-1-E Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.31 Binding ≤ 10μM
M4K1-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 830 0.30 Binding ≤ 10μM
M4K3-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.27 Binding ≤ 10μM
M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 910 0.30 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.30 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.33 Binding ≤ 10μM
MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.27 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.33 Binding ≤ 10μM
MUSK-1-E Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
NTRK3-1-E NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.36 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.25 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
RIPK1-1-E Receptor-interacting Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.32 Binding ≤ 10μM
ST32B-1-E Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.33 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.32 Binding ≤ 10μM
STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.29 Binding ≤ 10μM
STK33-1-E Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.27 Binding ≤ 10μM
STK4-2-E Serine/threonine-protein Kinase MST1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.29 Binding ≤ 10μM
TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.35 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.32 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.32 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.34 Binding ≤ 10μM
VGFR2-2-E Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 240 0.33 Binding ≤ 1μM
CDK19_HUMAN Q9BWU1 Cell Division Cycle 2-like Protein Kinase 6, Human 74 0.36 Binding ≤ 1μM
CDK8_HUMAN P49336 Cell Division Protein Kinase 8, Human 95 0.35 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 330 0.32 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 58 0.36 Binding ≤ 1μM
LTK_HUMAN P29376 Leukocyte Tyrosine Kinase Receptor, Human 550 0.31 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 3 0.43 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 270 0.33 Binding ≤ 1μM
M4K1_HUMAN Q92918 Mitogen-activated Protein Kinase Kinase Kinase Kinase 1, Human 830 0.30 Binding ≤ 1μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 910 0.30 Binding ≤ 1μM
MUSK_HUMAN O15146 Muscle, Skeletal Receptor Tyrosine Protein Kinase, Human 10 0.40 Binding ≤ 1μM
NTRK3_HUMAN Q16288 NT-3 Growth Factor Receptor, Human 210 0.33 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 4.2 0.42 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1.9 0.44 Binding ≤ 1μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 870 0.30 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 460 0.32 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 450 0.32 Binding ≤ 1μM
ST32B_HUMAN Q9NY57 Serine/threonine-protein Kinase 32B, Human 270 0.33 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 760 0.31 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 390 0.32 Binding ≤ 1μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 71 0.36 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1.7 0.44 Binding ≤ 1μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 400 0.32 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.63 0.46 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 100 0.35 Binding ≤ 1μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 110 0.35 Binding ≤ 1μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 340 0.32 Binding ≤ 1μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 170 0.34 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 3 0.43 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 28 0.38 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 16 0.39 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1600 0.29 Binding ≤ 10μM
BMPR2_HUMAN Q13873 Bone Morphogenetic Protein Receptor Type-2, Human 7800 0.26 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 240 0.33 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 6900 0.26 Binding ≤ 10μM
CDK19_HUMAN Q9BWU1 Cell Division Cycle 2-like Protein Kinase 6, Human 74 0.36 Binding ≤ 10μM
CDK8_HUMAN P49336 Cell Division Protein Kinase 8, Human 95 0.35 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 9800 0.25 Binding ≤ 10μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 2900 0.28 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 3000 0.28 Binding ≤ 10μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 3800 0.27 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 1600 0.29 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 8900 0.25 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 3500 0.27 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 330 0.32 Binding ≤ 10μM
EPHB3_HUMAN P54753 Ephrin Type-B Receptor 3, Human 1400 0.29 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1400 0.29 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 6500 0.26 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 58 0.36 Binding ≤ 10μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 1300 0.29 Binding ≤ 10μM
INSRR_HUMAN P14616 Insulin Receptor-related Protein, Human 3900 0.27 Binding ≤ 10μM
LTK_HUMAN P29376 Leukocyte Tyrosine Kinase Receptor, Human 550 0.31 Binding ≤ 10μM
LIMK2_HUMAN P53671 LIM Domain Kinase 2, Human 4700 0.27 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 3 0.43 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 270 0.33 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 4900 0.27 Binding ≤ 10μM
MK15_HUMAN Q8TD08 Mitogen-activated Protein Kinase 15, Human 2800 0.28 Binding ≤ 10μM
M4K1_HUMAN Q92918 Mitogen-activated Protein Kinase Kinase Kinase Kinase 1, Human 830 0.30 Binding ≤ 10μM
M4K3_HUMAN Q8IVH8 Mitogen-activated Protein Kinase Kinase Kinase Kinase 3, Human 3200 0.27 Binding ≤ 10μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 910 0.30 Binding ≤ 10μM
MUSK_HUMAN O15146 Muscle, Skeletal Receptor Tyrosine Protein Kinase, Human 10 0.40 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 3100 0.28 Binding ≤ 10μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 1100 0.30 Binding ≤ 10μM
NTRK3_HUMAN Q16288 NT-3 Growth Factor Receptor, Human 210 0.33 Binding ≤ 10μM
CD11B_HUMAN P21127 PITSLRE Serine/threonine-protein Kinase CDC2L1, Human 1300 0.29 Binding ≤ 10μM
CD11A_HUMAN Q9UQ88 PITSLRE Serine/threonine-protein Kinase CDC2L2, Human 1200 0.30 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 4.2 0.42 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1.9 0.44 Binding ≤ 10μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 870 0.30 Binding ≤ 10μM
RIPK1_HUMAN Q13546 Receptor-interacting Serine/threonine-protein Kinase 1, Human 2800 0.28 Binding ≤ 10μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 7200 0.26 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 1200 0.30 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 460 0.32 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 450 0.32 Binding ≤ 10μM
ST32B_HUMAN Q9NY57 Serine/threonine-protein Kinase 32B, Human 270 0.33 Binding ≤ 10μM
STK33_HUMAN Q9BYT3 Serine/threonine-protein Kinase 33, Human 3800 0.27 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 1600 0.29 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 390 0.32 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 71 0.36 Binding ≤ 10μM
LATS2_HUMAN Q9NRM7 Serine/threonine-protein Kinase LATS2, Human 1700 0.29 Binding ≤ 10μM
STK4_HUMAN Q13043 Serine/threonine-protein Kinase MST1, Human 1400 0.29 Binding ≤ 10μM
STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 1500 0.29 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 8500 0.25 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1.7 0.44 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1700 0.29 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 400 0.32 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.63 0.46 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 100 0.35 Binding ≤ 10μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 110 0.35 Binding ≤ 10μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 340 0.32 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 170 0.34 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 3 0.43 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 28 0.38 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 16 0.39 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.73 7.88 -12.09 5 6 0 96 375.407 3 ↓

Analogs

38460704
38460704

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Popular Name: 5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide 5-[(4-Bromo-2-chlorophenyl)amino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 6.81 -25.34 3 7 0 88 457.687 6 ↓
Ref Reference (pH 7) 3.49 5.24 -13.42 3 7 0 92 457.687 6 ↓
Lo Low (pH 4.5-6) 3.42 7.25 -59.59 4 7 1 90 458.695 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GSK1120212 GSK1120212

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 12.09 -13.41 2 9 0 107 615.403 5 ↓

Analogs

12504504
12504504

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Popular Name: AS-605240 AS-605240

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 1.79 -13.38 1 5 0 76 257.274 1 ↓

Analogs

27108312
27108312

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Popular Name: (S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide (S)-2-(2-(3,5-Difluorophenyl)ace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
APH1B_HUMAN Q8WW43 Gamma-secretase Subunit APH-1B, Human 76 0.29 Binding ≤ 1μM
PEN2_HUMAN Q9NZ42 Gamma-secretase Subunit PEN-2, Human 76 0.29 Binding ≤ 1μM
APH1B_HUMAN Q8WW43 Gamma-secretase Subunit APH-1B, Human 76 0.29 Binding ≤ 10μM
PEN2_HUMAN Q9NZ42 Gamma-secretase Subunit PEN-2, Human 76 0.29 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 9.91 -17.73 2 6 0 79 463.484 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PP242 PP242

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.39 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4400 0.33 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.33 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 408 0.39 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.34 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.36 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.39 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 410 0.39 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 8 0.49 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 100 0.43 Binding ≤ 1μM
PI4KB_HUMAN Q9UBF8 PI4-kinase Beta Subunit, Human 408 0.39 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 410 0.39 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 410 0.39 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 3400 0.33 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 4400 0.33 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 8 0.49 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 2000 0.35 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 2200 0.34 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 100 0.43 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 1300 0.36 Binding ≤ 10μM
PI4KB_HUMAN Q9UBF8 PI4-kinase Beta Subunit, Human 408 0.39 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 3600 0.33 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 1200 0.36 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1400 0.36 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1500 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 5.11 -9.67 4 7 0 106 308.345 2 ↓
Ref Reference (pH 7) 2.19 6.1 -14.78 6 7 0 108 310.361 1 ↓
Mid Mid (pH 6-8) 2.19 5.6 -10.5 5 7 0 107 309.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KW-2478 KW-2478

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 3.43 -24.9 2 11 0 127 574.671 16 ↓
Hi High (pH 8-9.5) 3.09 4.22 -66.16 1 11 -1 130 573.663 16 ↓
Mid Mid (pH 6-8) 3.09 5.7 -61.56 3 11 1 128 575.679 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YM201636 YM201636

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 4.42 -24.46 3 10 0 132 467.489 4 ↓
Lo Low (pH 4.5-6) 2.71 4.89 -61.21 4 10 1 134 468.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Entinostat Entinostat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 65 0.36 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 510 0.31 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.30 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 730 0.31 ADME/T ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2000 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.27 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 4160 0.27 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 870 0.30 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 2500 0.28 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 8000 0.25 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 800 0.30 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 1 0.45 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.28 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 360 0.32 Functional ≤ 10μM
Z81199-1-O NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1800 0.29 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 3000 0.28 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 940 0.30 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1000 0.30 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1000 0.30 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1000 0.30 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 510 0.31 Binding ≤ 1μM
TF_HUMAN P13726 Coagulation Factor III, Human 10000 0.25 Binding ≤ 10μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 940 0.30 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1000 0.30 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2000 0.28 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2000 0.28 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1000 0.30 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1000 0.30 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2000 0.28 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1400 0.29 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2000 0.28 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2000 0.28 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2000 0.28 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2000 0.28 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 3000 0.28 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1200 0.30 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1000 0.30 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 500 0.32 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1800 0.29 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 0.9 0.45 Functional ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1000 0.30 Functional ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1000 0.30 Functional ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1000 0.30 Functional ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1000 0.30 Functional ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1000 0.30 Functional ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1000 0.30 Functional ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1000 0.30 Functional ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1000 0.30 Functional ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1000 0.30 Functional ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1000 0.30 Functional ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1000 0.30 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 360 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4300 0.27 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3000 0.28 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 4160 0.27 Functional ≤ 10μM
Z81199 Z81199 NCI-H446 (Small Cell Lung Carcinoma Cells) 1000 0.30 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 870 0.30 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 3200 0.27 Functional ≤ 10μM
Z80525 Z80525 SW48 5000 0.27 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 2500 0.28 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 730 0.31 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.3 -15.7 4 7 0 106 376.416 7 ↓
Lo Low (pH 4.5-6) 2.03 5.76 -45.32 5 7 1 108 377.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PI-103 PI-103

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.29 Binding ≤ 10μM
DAPK1-1-E Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.30 Binding ≤ 10μM
DAPK2-1-E Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.29 Binding ≤ 10μM
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.29 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 330 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 180 0.36 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.34 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 1 0.48 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 540 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 840 0.33 Binding ≤ 1μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 10 0.43 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.6 0.45 Binding ≤ 1μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 3.6 0.45 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 3 0.46 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 250 0.36 Binding ≤ 1μM
DAPK1_HUMAN P53355 Death-associated Protein Kinase 1, Human 2400 0.30 Binding ≤ 10μM
DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 2700 0.30 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 840 0.33 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 3900 0.29 Binding ≤ 10μM
LIMK2_HUMAN P53671 LIM Domain Kinase 2, Human 3500 0.29 Binding ≤ 10μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 1500 0.31 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 10 0.43 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.6 0.45 Binding ≤ 10μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 3.6 0.45 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 3 0.46 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 250 0.36 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 2300 0.30 Binding ≤ 10μM
MRCKA_HUMAN Q5VT25 Serine/threonine-protein Kinase MRCK-A, Human 1800 0.31 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 3700 0.29 Binding ≤ 10μM
Z103203 Z103203 A375 330 0.35 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 540 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 540 0.34 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 0.6 0.50 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 130 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 -6.5 -13.05 1 7 0 84 348.362 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GDC-0980 GDC-0980

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.87 4.68 -17.62 3 11 0 134 498.613 5 ↓
Lo Low (pH 4.5-6) 0.87 5 -38.86 4 11 1 135 499.621 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GSK1292263 GSK1292263

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 7.31 -20.1 0 8 0 98 456.568 7 ↓
Lo Low (pH 4.5-6) 3.21 7.69 -51.66 1 8 1 100 457.576 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tasisulam Tasisulam

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.20 -5.53 -12.94 1 4 0 63 415.117 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AZD8055 AZD8055

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.37 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.39 9.2 -16.08 1 9 0 93 465.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KU0063794 KU0063794

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 100 0.29 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 100 0.29 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 8900 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 9.22 -17.45 1 9 0 93 465.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide 4-(3-(4-Cyano-3-(trifluoromethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 11.17 -21.58 1 6 0 76 464.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AST-1306 AST-1306

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.85 12.13 -18.14 2 6 0 76 448.885 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apixaban Apixaban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 329 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 1μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 10μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 3100 0.23 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 325 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 -1.89 -17.12 2 9 0 111 459.506 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-Aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide N-(2-Aminophenyl)-4-([[4-(pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 590 0.29 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.29 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 570 0.29 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 900 0.28 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 130 0.32 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 590 0.29 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 180 0.31 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 265 0.31 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 130 0.32 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 590 0.29 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 180 0.31 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1660 0.27 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 900 0.28 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1000 0.28 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 570 0.29 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 8.89 -15.21 4 7 0 106 396.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.28 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 12 0.31 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.31 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 12 0.31 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 13.75 -41.34 2 7 0 81 517.611 8 ↓
Mid Mid (pH 6-8) 4.17 14.23 -66.3 3 7 1 82 518.619 8 ↓

Analogs

602192
602192

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-Roscovitine (R)-Roscovitine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.30 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.34 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.32 Binding ≤ 10μM
CCNT2-1-E Cyclin-T2 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.32 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.38 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.35 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.33 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.32 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.31 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.29 Binding ≤ 10μM
DYR1A-3-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.35 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.30 Binding ≤ 10μM
KC1G2-1-E Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.32 Binding ≤ 10μM
KC1G3-1-E Casein Kinase I Isoform Gamma-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
MAT1-1-E CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.34 Binding ≤ 10μM
PAK4-1-E Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.28 Binding ≤ 10μM
TTK-1-E Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.31 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 280 0.35 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 940 0.32 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 450 0.34 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 220 0.36 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 6310 0.28 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6000 0.28 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 8000 0.27 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 5000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 260 0.35 Binding ≤ 1μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 160 0.37 Binding ≤ 1μM
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 480 0.34 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 700 0.33 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 140 0.37 Binding ≤ 1μM
CCNH_HUMAN P51946 Cyclin H, Human 360 0.35 Binding ≤ 1μM
CCNT1_HUMAN O60563 Cyclin T1, Human 160 0.37 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 200 0.36 Binding ≤ 1μM
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 450 0.34 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 0.6 0.50 Binding ≤ 1μM
Z104299 Z104299 Cyclin-dependent Kinase 2/cyclin E1 100 0.38 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 100 0.38 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 160 0.37 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 160 0.37 Binding ≤ 1μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 360 0.35 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 230 0.36 Binding ≤ 1μM
CCNT2_HUMAN O60583 Cyclin-T2, Human 810 0.33 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 470 0.34 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 100 0.38 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 100 0.38 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 450 0.34 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 450 0.34 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 450 0.34 Binding ≤ 1μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 990 0.32 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 2300 0.30 Binding ≤ 10μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 260 0.35 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 160 0.37 Binding ≤ 10μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 3300 0.30 Binding ≤ 10μM
KC1G2_HUMAN P78368 Casein Kinase I Gamma 2, Human 1400 0.32 Binding ≤ 10μM
KC1G3_HUMAN Q9Y6M4 Casein Kinase I Isoform Gamma-3, Human 2900 0.30 Binding ≤ 10μM
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 480 0.34 Binding ≤ 10μM
CCNA1_HUMAN P78396 Cyclin A1, Human 4600 0.29 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 140 0.37 Binding ≤ 10μM
CCNH_HUMAN P51946 Cyclin H, Human 360 0.35 Binding ≤ 10μM
CCNT1_HUMAN O60563 Cyclin T1, Human 160 0.37 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 200 0.36 Binding ≤ 10μM
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 2100 0.31 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 0.6 0.50 Binding ≤ 10μM
Z104299 Z104299 Cyclin-dependent Kinase 2/cyclin E1 100 0.38 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 100 0.38 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 160 0.37 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 160 0.37 Binding ≤ 10μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 1800 0.31 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 1770 0.31 Binding ≤ 10μM
CCNT2_HUMAN O60583 Cyclin-T2, Human 810 0.33 Binding ≤ 10μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 470 0.34 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 4500 0.29 Binding ≤ 10μM
TTK_HUMAN P33981 Dual Specificity Protein Kinase TTK, Human 1600 0.31 Binding ≤ 10μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 1100 0.32 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 1200 0.32 Binding ≤ 10μM
DYR1A_MOUSE Q61214 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Mouse 5000 0.29 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 5000 0.29 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 100 0.38 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 100 0.38 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 450 0.34 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 450 0.34 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 450 0.34 Binding ≤ 10μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 3200 0.30 Binding ≤ 10μM
PAK4_HUMAN O96013 Serine/threonine-protein Kinase PAK 4, Human 6900 0.28 Binding ≤ 10μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 990 0.32 Binding ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 6000 0.28 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5000 0.29 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8000 0.27 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 9.65 -10.26 3 7 0 88 354.458 8 ↓
Lo Low (pH 4.5-6) 3.65 9.9 -28.83 4 7 1 89 355.466 8 ↓
Lo Low (pH 4.5-6) 3.65 9.47 -25.05 4 7 1 89 355.466 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Regorafenib Regorafenib

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 -0.55 -12.57 3 7 0 92 482.821 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Roflumilast Roflumilast

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.59 0.50 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.398107171 0.51 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.8 0.49 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.27 0.52 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.59 0.50 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.398107171 0.51 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.8 0.49 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.27 0.52 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 0.54 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 8.04 -10.47 1 5 0 60 403.212 7 ↓

Analogs

22065493
22065493

Draw Identity 99% 90% 80% 70%

Popular Name: Erlotinib Erlotinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAK1-1-E Adaptor-associated Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.31 Binding ≤ 10μM
ADCK3-1-E Chaperone Activity Of Bc1 Complex-like, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.28 Binding ≤ 10μM
ADCK4-1-E Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.29 Binding ≤ 10μM
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 3800 0.26 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.32 Binding ≤ 10μM
BMP2K-1-E BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.29 Binding ≤ 10μM
DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.27 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
E2AK4-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 51 0.35 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.27 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.29 Binding ≤ 10μM
EPHA7-1-E Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.29 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 870 0.29 Binding ≤ 10μM
ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.29 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.28 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.29 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.36 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.29 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.26 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.27 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.25 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.30 Binding ≤ 10μM
LTK-1-E Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.29 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.30 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.26 Binding ≤ 10μM
MK04-1-E Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.26 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.30 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
MRCKG-1-E Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.26 Binding ≤ 10μM
MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.29 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.31 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.37 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.30 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.34 Binding ≤ 10μM
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.32 Binding ≤ 10μM
TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.29 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.30 Binding ≤ 10μM
TNK1-1-E Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 630 0.30 Binding ≤ 10μM
TYRO3-1-E Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.26 Binding ≤ 10μM
ULK3-1-E Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.30 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.27 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.27 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.37 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 299 0.31 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 96 0.34 Functional ≤ 10μM
Z103348-1-O NCI-H2122 (cluster #1 Of 2), Other Other 1000 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 20 0.37 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 6000 0.25 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 1560 0.28 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 270 0.32 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 80 0.34 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 680 0.30 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 440 0.31 Binding ≤ 1μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 940 0.29 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 15 0.38 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 790 0.29 Binding ≤ 1μM
LTK_HUMAN P29376 Leukocyte Tyrosine Kinase Receptor, Human 890 0.29 Binding ≤ 1μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 690 0.30 Binding ≤ 1μM
MYLK2_HUMAN Q9H1R3 Myosin Light Chain Kinase 2, Human 970 0.29 Binding ≤ 1μM
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 630 0.30 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 120 0.33 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 19 0.37 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 110 0.34 Binding ≤ 1μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 600 0.30 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 3.1 0.41 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 410 0.31 Binding ≤ 1μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 570 0.30 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 230 0.32 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 160 0.33 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 200 0.32 Binding ≤ 1μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 190 0.32 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 930 0.29 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 250 0.32 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 530 0.30 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 130 0.33 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 330 0.31 Binding ≤ 1μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 850 0.29 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 700 0.30 Binding ≤ 1μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 630 0.30 Binding ≤ 1μM
AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 1200 0.29 Binding ≤ 10μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1200 0.29 Binding ≤ 10μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 1200 0.29 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 4000 0.26 Binding ≤ 10μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 3500 0.26 Binding ≤ 10μM
ADCK3_HUMAN Q8NI60 Chaperone Activity Of Bc1 Complex-like, Mitochondrial, Human 1900 0.28 Binding ≤ 10μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 680 0.30 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 2400 0.27 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 440 0.31 Binding ≤ 10μM
EPHA7_HUMAN Q15375 Ephrin Type-A Receptor 7, Human 1400 0.28 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 940 0.29 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 15 0.38 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 790 0.29 Binding ≤ 10μM
E2AK4_HUMAN Q9P2K8 Eukaryotic Translation Initiation Factor 2-alpha Kinase 4, Human 4400 0.26 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 1900 0.28 Binding ≤ 10μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 3800 0.26 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 1300 0.28 Binding ≤ 10μM
LTK_HUMAN P29376 Leukocyte Tyrosine Kinase Receptor, Human 890 0.29 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1600 0.28 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 690 0.30 Binding ≤ 10μM
MK04_HUMAN P31152 Mitogen-activated Protein Kinase 4, Human 2500 0.27 Binding ≤ 10μM
MYLK2_HUMAN Q9H1R3 Myosin Light Chain Kinase 2, Human 970 0.29 Binding ≤ 10μM
DMPK_HUMAN Q09013 Myotonin-protein Kinase, Human 2900 0.27 Binding ≤ 10μM
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 630 0.30 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 1800 0.28 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1400 0.28 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 1520 0.28 Binding ≤ 10μM
ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 1130 0.29 Binding ≤ 10μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 7000 0.25 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 19 0.37 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 110 0.34 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 2200 0.27 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1400 0.28 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 600 0.30 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 3.1 0.41 Binding ≤ 10μM
MRCKG_HUMAN Q6DT37 Serine/threonine-protein Kinase MRCK Gamma, Human 3400 0.26 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 410 0.31 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 570 0.30 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1300 0.28 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 230 0.32 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 160 0.33 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 200 0.32 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 190 0.32 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 1100 0.29 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 2000 0.28 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 1800 0.28 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 930 0.29 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 250 0.32 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 530 0.30 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 130 0.33 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1300 0.28 Binding ≤ 10μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 850 0.29 Binding ≤ 10μM
TYRO3_HUMAN Q06418 Tyrosine-protein Kinase Receptor TYRO3, Human 3900 0.26 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1900 0.28 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 2200 0.27 Binding ≤ 10μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 630 0.30 Binding ≤ 10μM
ADCK4_HUMAN Q96D53 Uncharacterized AarF Domain-containing Protein Kinase 4, Human 2500 0.27 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 4400 0.26 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 2100 0.27 Binding ≤ 10μM
Z103205 Z103205 A431 96 0.34 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 270 0.32 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 19.3 0.37 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 80 0.34 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 2000 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 10 0.39 Functional ≤ 10μM
Z103348 Z103348 NCI-H2122 1000 0.29 Functional ≤ 10μM
Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 6000 0.25 Functional ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 299 0.31 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 1560 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 9.59 -15.77 1 7 0 75 393.443 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ibrutinib Ibrutinib

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 11.6 -12.09 2 8 0 99 440.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gossypol Gossypol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-4-E Aldose Reductase (cluster #4 Of 5), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.23 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1710 0.21 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6543 0.19 Binding ≤ 10μM
MDHC-1-E Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.19 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.20 Binding ≤ 10μM
Q0PJ46-1-E Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2640 0.21 Binding ≤ 10μM
Q6VVP7-1-E Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.21 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 2210 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7000 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9140 0.19 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 8400 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1320 0.22 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3330 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3700 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 500 0.23 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 170 0.25 Binding ≤ 1μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 480 0.23 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 180 0.25 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 500 0.23 Binding ≤ 10μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 170 0.25 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 480 0.23 Binding ≤ 10μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 1710 0.21 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 180 0.25 Binding ≤ 10μM
Q0PJ46_PLAFA Q0PJ46 Lactate Dehydrogenase, Plafa 2640 0.21 Binding ≤ 10μM
Q6VVP7_PLAFA Q6VVP7 Malate Dehydrogenase, Plafa 2030 0.21 Binding ≤ 10μM
MDHC_PIG P11708 Malate Dehydrogenase Cytoplasmic, Pig 5800 0.19 Binding ≤ 10μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 2800 0.20 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1320 0.22 Functional ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 2210 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3330 0.20 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1900 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2500 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 4500 0.20 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 8400 0.19 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.57 5.14 -19.48 6 8 0 156 518.562 5 ↓
Hi High (pH 8-9.5) 6.57 6.21 -32.82 5 8 0 158 517.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LY2109761 LY2109761

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.30 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 236 0.28 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 210 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 69 0.30 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 69 0.30 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 236 0.28 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 210 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 7.94 -15.57 0 7 0 65 441.535 6 ↓
Lo Low (pH 4.5-6) 3.33 10.57 -88.84 2 7 2 68 443.551 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: RAF265 RAF265

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAPK1-1-E AMP-activated Protein Kinase, Alpha-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.20 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.23 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.22 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.25 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.20 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.25 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.27 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.30 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 960 0.23 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.23 Binding ≤ 10μM
E2AK4-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.27 Binding ≤ 10μM
EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.21 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.22 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.20 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.22 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.24 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 2100 0.21 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.22 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.23 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 640 0.23 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
M4K4-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.22 Binding ≤ 10μM
M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 830 0.23 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.27 Binding ≤ 10μM
NEK5-1-E Serine/threonine-protein Kinase Nek5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.21 Binding ≤ 10μM
PAK3-1-E Serine/threonine-protein Kinase PAK 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.23 Binding ≤ 10μM
PGFRA-2-E Platelet-derived Growth Factor Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.25 Binding ≤ 10μM
PTK6-1-E Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.24 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.27 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.23 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.24 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.22 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.20 Binding ≤ 10μM
TNIK-1-E TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.22 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.23 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.22 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.23 Binding ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 140 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 140 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 87 0.27 Binding ≤ 1μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 960 0.23 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 13 0.30 Binding ≤ 1μM
E2AK4_HUMAN Q9P2K8 Eukaryotic Translation Initiation Factor 2-alpha Kinase 4, Human 55 0.27 Binding ≤ 1μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 950 0.23 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 250 0.25 Binding ≤ 1μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 830 0.23 Binding ≤ 1μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 63 0.27 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 240 0.25 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 60 0.27 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 510 0.24 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 330 0.25 Binding ≤ 1μM
PAK3_HUMAN O75914 Serine/threonine-protein Kinase PAK 3, Human 770 0.23 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 390 0.24 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 950 0.23 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 170 0.26 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 210 0.25 Binding ≤ 1μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 590 0.24 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 640 0.23 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 370 0.24 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 150 0.26 Binding ≤ 1μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 150 0.26 Binding ≤ 1μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 940 0.23 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 800 0.23 Binding ≤ 1μM
AAPK1_HUMAN Q13131 AMP-activated Protein Kinase, Alpha-1 Subunit, Human 4500 0.20 Binding ≤ 10μM
CDK19_HUMAN Q9BWU1 Cell Division Cycle 2-like Protein Kinase 6, Human 5100 0.20 Binding ≤ 10μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 87 0.27 Binding ≤ 10μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 960 0.23 Binding ≤ 10μM
EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 2900 0.21 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 1500 0.22 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 1100 0.23 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 13 0.30 Binding ≤ 10μM
E2AK4_HUMAN Q9P2K8 Eukaryotic Translation Initiation Factor 2-alpha Kinase 4, Human 55 0.27 Binding ≤ 10μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 4700 0.20 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 950 0.23 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 250 0.25 Binding ≤ 10μM
M4K4_HUMAN O95819 Mitogen-activated Protein Kinase Kinase Kinase Kinase 4, Human 1300 0.22 Binding ≤ 10μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 830 0.23 Binding ≤ 10μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 63 0.27 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 1100 0.23 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 240 0.25 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 60 0.27 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 510 0.24 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 1200 0.22 Binding ≤ 10μM
NEK5_HUMAN Q6P3R8 Serine/threonine-protein Kinase Nek5, Human 3200 0.21 Binding ≤ 10μM
PAK3_HUMAN O75914 Serine/threonine-protein Kinase PAK 3, Human 770 0.23 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1200 0.22 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 950 0.23 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 5900 0.20 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 170 0.26 Binding ≤ 10μM
TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 1500 0.22 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1100 0.23 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 1900 0.22 Binding ≤ 10μM
PTK6_HUMAN Q13882 Tyrosine-protein Kinase BRK, Human 3600 0.21 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 590 0.24 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 2100 0.21 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 1200 0.22 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 640 0.23 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 370 0.24 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1400 0.22 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 150 0.26 Binding ≤ 10μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 150 0.26 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1100 0.23 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 1300 0.22 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 940 0.23 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 800 0.23 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1300 0.22 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 2000 0.22 Binding ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 140 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 140 0.26 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.48 13.65 -13.29 2 7 0 81 518.421 7 ↓
Hi High (pH 8-9.5) 6.48 13.23 -48.05 1 7 -1 79 517.413 7 ↓
Lo Low (pH 4.5-6) 6.48 14.5 -94.06 4 7 2 83 520.437 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KU55933 KU55933

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-1-E Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATM_HUMAN Q13315 Serine-protein Kinase ATM, Human 13 0.41 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1800 0.30 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 9300 0.26 Binding ≤ 10μM
ATM_HUMAN Q13315 Serine-protein Kinase ATM, Human 13 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.27 -3.12 -13.35 0 4 0 42 395.505 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Canertinib Canertinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.25 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.25 Binding ≤ 10μM
ACVR1-1-E Activin Receptor Type-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
ADCK3-1-E Chaperone Activity Of Bc1 Complex-like, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.24 Binding ≤ 10μM
ADCK4-1-E Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.22 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.22 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.30 Binding ≤ 10μM
BMP2K-1-E BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.22 Binding ≤ 10μM
BMX-1-E Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.30 Binding ≤ 10μM
BTK-1-E Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.25 Binding ≤ 10μM
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.21 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
EPHA1-1-E Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.23 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
EPHA4-1-E Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.22 Binding ≤ 10μM
EPHA5-1-E Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.27 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
EPHA7-1-E Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.24 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.25 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.24 Binding ≤ 10μM
EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.23 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.22 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.31 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.23 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.25 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.30 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.22 Binding ≤ 10μM
IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 5650 0.22 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.26 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7900 0.21 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 560 0.26 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.25 Binding ≤ 10μM
M3K4-1-E Mitogen-activated Protein Kinase Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.21 Binding ≤ 10μM
M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.23 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.22 Binding ≤ 10μM
MK06-1-E Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.25 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.22 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.27 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.24 Binding ≤ 10μM
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
MP2K2-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.24 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.22 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.21 Binding ≤ 10μM
PTK6-1-E Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.22 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.25 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.27 Binding ≤ 10μM
SIK2-1-E Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.22 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.26 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 760 0.25 Binding ≤ 10μM
SRMS-1-E Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.21 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.22 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.26 Binding ≤ 10μM
STK36-1-E Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.22 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.31 Binding ≤ 10μM
TEC-1-E Tyrosine-protein Kinase TEC (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.24 Binding ≤ 10μM
TESK1-1-E Dual Specificity Testis-specific Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.23 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.25 Binding ≤ 10μM
TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.23 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.22 Binding ≤ 10μM
TXK-1-E Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.25 Binding ≤ 10μM
TYRO3-1-E Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.22 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.23 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.36 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.34 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 50 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 650 0.25 Binding ≤ 1μM
EPHA4_HUMAN P54764 Ephrin Type-A Receptor 4, Human 310 0.27 Binding ≤ 1μM
EPHA5_HUMAN P54756 Ephrin Type-A Receptor 5, Human 270 0.27 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 270 0.27 Binding ≤ 1μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 790 0.25 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.13 0.41 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 400 0.26 Binding ≤ 1μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 260 0.27 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 48 0.30 Binding ≤ 1μM
ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 14 0.32 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 430 0.26 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 440 0.26 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 100 0.29 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 300 0.27 Binding ≤ 1μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 800 0.25 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 29 0.31 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1000 0.25 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 870 0.25 Binding ≤ 1μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 29 0.31 Binding ≤ 1μM
BMX_HUMAN P51813 Tyrosine-protein Kinase BMX, Human 586 0.26 Binding ≤ 1μM
BTK_HUMAN Q06187 Tyrosine-protein Kinase BTK, Human 185 0.28 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 630 0.26 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 320 0.27 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 780 0.25 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 730 0.25 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 840 0.25 Binding ≤ 1μM
TYRO3_HUMAN Q06418 Tyrosine-protein Kinase Receptor TYRO3, Human 1000 0.25 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 760 0.25 Binding ≤ 1μM
TXK_HUMAN P42681 Tyrosine-protein Kinase TXK, Human 700 0.25 Binding ≤ 1μM
ACVR1_HUMAN Q04771 Activin Receptor Type-1, Human 1700 0.24 Binding ≤ 10μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 1600 0.24 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 1100 0.25 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 2800 0.23 Binding ≤ 10μM
ADCK3_HUMAN Q8NI60 Chaperone Activity Of Bc1 Complex-like, Mitochondrial, Human 1500 0.24 Binding ≤ 10μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 1300 0.24 Binding ≤ 10μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 1800 0.24 Binding ≤ 10μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 1600 0.24 Binding ≤ 10μM
TESK1_HUMAN Q15569 Dual Specificity Testis-specific Protein Kinase 1, Human 3200 0.23 Binding ≤ 10μM
EPHA1_HUMAN P21709 Ephrin Type-A Receptor 1, Human 2500 0.23 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 2100 0.23 Binding ≤ 10μM
EPHA4_HUMAN P54764 Ephrin Type-A Receptor 4, Human 310 0.27 Binding ≤ 10μM
EPHA5_HUMAN P54756 Ephrin Type-A Receptor 5, Human 1200 0.24 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 270 0.27 Binding ≤ 10μM
EPHA7_HUMAN Q15375 Ephrin Type-A Receptor 7, Human 1500 0.24 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 2000 0.23 Binding ≤ 10μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 1400 0.24 Binding ≤ 10μM
EPHB2_HUMAN P29323 Ephrin Type-B Receptor 2, Human 2700 0.23 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1800 0.24 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.13 0.41 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 400 0.26 Binding ≤ 10μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 5600 0.22 Binding ≤ 10μM
IRAK3_HUMAN Q9Y616 Interleukin-1 Receptor-associated Kinase 3, Human 3000 0.23 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1300 0.24 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 260 0.27 Binding ≤ 10μM
MK06_HUMAN Q16659 Mitogen-activated Protein Kinase 6, Human 1700 0.24 Binding ≤ 10μM
M3K4_HUMAN Q9Y6R4 Mitogen-activated Protein Kinase Kinase Kinase 4, Human 2000 0.23 Binding ≤ 10μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 1300 0.24 Binding ≤ 10μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 1200 0.24 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 5200 0.22 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 7500 0.21 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 48 0.30 Binding ≤ 10μM
ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 14 0.32 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 6200 0.21 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 1900 0.24 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 3800 0.22 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 1800 0.24 Binding ≤ 10μM
STK36_HUMAN Q9NRP7 Serine/threonine-protein Kinase 36, Human 2700 0.23 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 4200 0.22 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 2800 0.23 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 100 0.29 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 300 0.27 Binding ≤ 10μM
SIK2_HUMAN Q9H0K1 Serine/threonine-protein Kinase SIK2, Human 4900 0.22 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 5600 0.22 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 3900 0.22 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 9600 0.21 Binding ≤ 10μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 800 0.25 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 29 0.31 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1000 0.25 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 1300 0.24 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 29 0.31 Binding ≤ 10μM
BMX_HUMAN P51813 Tyrosine-protein Kinase BMX, Human 1200 0.24 Binding ≤ 10μM
PTK6_HUMAN Q13882 Tyrosine-protein Kinase BRK, Human 1100 0.25 Binding ≤ 10μM
BTK_HUMAN Q06187 Tyrosine-protein Kinase BTK, Human 1600 0.24 Binding ≤ 10μM
CSK_HUMAN P41240 Tyrosine-protein Kinase CSK, Human 2900 0.23 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 1700 0.24 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 3400 0.23 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 4200 0.22 Binding ≤ 10μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 5600 0.22 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 2000 0.23 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 320 0.27 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 780 0.25 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1200 0.24 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 4200 0.22 Binding ≤ 10μM
TIE1_HUMAN P35590 Tyrosine-protein Kinase Receptor Tie-1, Human 2200 0.23 Binding ≤ 10μM
TYRO3_HUMAN Q06418 Tyrosine-protein Kinase Receptor TYRO3, Human 1000 0.25 Binding ≤ 10μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 5700 0.22 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1100 0.25 Binding ≤ 10μM
SRMS_HUMAN Q9H3Y6 Tyrosine-protein Kinase Srms, Human 6700 0.21 Binding ≤ 10μM
TEC_HUMAN P42680 Tyrosine-protein Kinase TEC, Human 1500 0.24 Binding ≤ 10μM
TXK_HUMAN P42681 Tyrosine-protein Kinase TXK, Human 700 0.25 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 1600 0.24 Binding ≤ 10μM
ADCK4_HUMAN Q96D53 Uncharacterized AarF Domain-containing Protein Kinase 4, Human 3400 0.23 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1.7 0.36 Functional ≤ 10μM
Z80961 Z80961 HN5 (Squamous Cell Carcinoma) 50 0.30 Functional ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 529 0.26 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.35 8.5 -12.22 2 8 0 89 485.947 9 ↓

Analogs

34041506
34041506

Draw Identity 99% 90% 80% 70%

Popular Name: Torcetrapib Torcetrapib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 18 0.26 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 18 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.26 9.64 -15.29 0 6 0 59 600.478 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: A-803467 A-803467

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.31 Binding ≤ 10μM
AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9490 0.28 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2450 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7440 0.29 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6740 0.29 Binding ≤ 10μM
SCNAA-1-E Sodium Channel Protein Type X Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCNAA_MOUSE Q6QIY3 Sodium Channel Protein Type 10 Subunit Alpha, Mouse 850 0.34 Binding ≤ 1μM
SCNAA_HUMAN Q9Y5Y9 Sodium Channel Protein Type X Alpha Subunit, Human 79 0.40 Binding ≤ 1μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 1000 0.34 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 10000 0.28 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 10000 0.28 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 7000 0.29 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 10000 0.28 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 10000 0.28 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3000 0.31 Binding ≤ 10μM
SCNAA_MOUSE Q6QIY3 Sodium Channel Protein Type 10 Subunit Alpha, Mouse 850 0.34 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 7180 0.29 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 2450 0.31 Binding ≤ 10μM
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 6740 0.29 Binding ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 7340 0.29 Binding ≤ 10μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 1000 0.34 Binding ≤ 10μM
SCNAA_HUMAN Q9Y5Y9 Sodium Channel Protein Type X Alpha Subunit, Human 79 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 7.39 -10.41 1 5 0 61 357.793 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyroxamide Pyroxamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC2-4-E Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 7900 0.38 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 6500 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2.7 0.63 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 200 0.49 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 200 0.49 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 200 0.49 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 200 0.49 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 200 0.49 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 200 0.49 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 200 0.49 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 200 0.49 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1000 0.44 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 200 0.49 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2.7 0.63 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 200 0.49 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 200 0.49 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 200 0.49 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 200 0.49 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 200 0.49 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 200 0.49 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 200 0.49 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 200 0.49 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1000 0.44 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 200 0.49 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6500 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 -2.76 -19.41 3 6 0 91 265.313 8 ↓
Hi High (pH 8-9.5) 1.58 -2.2 -59.78 2 6 -1 97 264.305 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CP466722 CP466722

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 8.35 -14.26 2 9 0 114 349.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PF-562771 PF-562771

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.81 15.87 -17.43 2 7 0 93 531.641 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TAK285 TAK285

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.52 12.02 -22.99 3 8 0 101 547.965 10 ↓

Analogs

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Popular Name: ARN-509 ARN-509

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 9.77 -20.39 1 7 0 89 477.443 4 ↓

Analogs

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Popular Name: Dalcetrapib Dalcetrapib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 6000 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.07 2.13 -8.11 1 3 0 46 389.605 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CTEP CTEP

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 10.98 -10.18 0 4 0 40 391.78 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GNF-2 GNF-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 267 0.34 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.36 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.36 Binding ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 273 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 267 0.34 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 140 0.36 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 140 0.36 Binding ≤ 1μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 267 0.34 Binding ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 140 0.36 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 140 0.36 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 273 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 6.7 -16.66 3 6 0 90 374.322 6 ↓

Analogs

6296163
6296163

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Popular Name: Thiacetazone Thiacetazone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 3.35 -16.56 4 5 0 80 236.3 4 ↓
Ref Reference (pH 7) 1.79 0.56 -21.72 4 5 0 83 236.3 4 ↓

Analogs

32919271
32919271
38404609
38404609
38404611
38404611

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Popular Name: PD 0325901 PD 0325901

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 0.4 0.51 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 0.4 0.51 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 -3.23 -22.12 4 6 0 90 482.196 7 ↓

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