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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GSK1070916 GSK1070916

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 492 0.23 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.31 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.26 Binding ≤ 10μM
INCE-1-E Inner Centromere Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.31 Binding ≤ 10μM
SIK1-1-E Serine/threonine-protein Kinase SIK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.27 Binding ≤ 10μM
TPX2-1-E Targeting Protein For Xklp2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.22 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.27 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.26 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7 0.30 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) 4.22 14.74 -53.5 3 8 1 83 508.65 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-2461 MK-2461

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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 7800 0.20 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 290 0.26 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.29 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.30 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.29 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
RON-1-E Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.29 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.28 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.24 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 7100 0.21 ADME/T ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 1000 0.24 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) 1.72 5.04 -16.82 1 10 0 116 495.561 6 ↓
Mid Mid (pH 6-8) 1.72 5.56 -53.48 0 10 -1 118 494.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-diphenylpyrazolo[1,5-a]pyrimidin-6-yl phenyl sulfone 2,7-diphenylpyrazolo[1,5-a]pyrim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 51 0.34 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) 4.91 -1.72 -14.75 0 5 0 64 411.486 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-7-phenyl-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine 2-(4-methoxyphenyl)-7-phenyl-6-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 25 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) 4.96 -1.7 -15.29 0 6 0 73 441.512 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-7-phenylpyrazolo[1,5-a]pyrimidin-6-yl phenyl sulfone 2-(4-chlorophenyl)-7-phenylpyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 120 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) 5.58 -1.86 -13.56 0 5 0 64 445.931 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

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

39270815
39270815
39270816
39270816
44264167
44264167
44264350
44264350
44264540
44264540

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethyl-aniline 4-(3H-imidazo[4,5-b]pyridin-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 4300 0.42 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) 2.75 6.58 -15.69 1 4 0 45 238.294 2 ↓

Analogs

44264373
44264373
44264409
44264409

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethyl-aniline 3-(3H-imidazo[4,5-b]pyridin-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 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) 2.72 6.59 -15.1 1 4 0 45 238.294 2 ↓

Analogs

44264576
44264576
44264805
44264805
44264880
44264880
44264960
44264960

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine 2-(4-methoxyphenyl)-1H-imidazo[4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 6600 0.43 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) 2.70 -1.19 -14.59 1 4 0 51 225.251 2 ↓
Mid Mid (pH 6-8) 2.70 -0.94 -30 2 4 1 52 226.259 2 ↓
Lo Low (pH 4.5-6) 2.70 -1.06 -34.88 2 4 1 52 226.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-chloro-3H-imidazo[5,4-b]pyridin-2-yl)-N,N-dimethyl-aniline 4-(6-chloro-3H-imidazo[5,4-b]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.46 Binding ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 4710 0.39 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 5850 0.39 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 4260 0.40 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) 3.57 7.17 -10.84 1 4 0 45 272.739 2 ↓
Hi High (pH 8-9.5) 3.57 6.75 -41.88 0 4 -1 43 271.731 2 ↓

Analogs

31863375
31863375

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(6-methyl-3H-imidazo[4,5-b]pyridin-2-yl)aniline N,N-dimethyl-4-(6-methyl-3H-imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 6900 0.38 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) 3.18 7.36 -15.92 1 4 0 45 252.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide N-cyclopropyl-6-[(6,7-dimethoxyq…

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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 466 0.29 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.26 Binding ≤ 10μM
AURKB-2-E Serine/threonine-protein Kinase Aurora-B (cluster #2 Of 2), Eukaryotic Eukaryotes 118 0.31 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 396 0.29 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.29 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 170 0.31 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) 4.24 9.24 -15.9 1 6 0 70 414.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(7-methyl-3H-imidazo[4,5-b]pyridin-2-yl)aniline N,N-dimethyl-4-(7-methyl-3H-imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 7000 0.38 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) 3.13 7.38 -16.22 1 4 0 45 252.321 2 ↓

Analogs

31863376
31863376
43460824
43460824
43460842
43460842
43460846
43460846
43460893
43460893

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethyl-aniline 4-(6-bromo-3H-imidazo[4,5-b]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 490 0.46 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) 3.70 7.19 -13.18 1 4 0 45 317.19 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AT9283 AT9283

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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 4 0.42 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 12 0.40 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) 1.23 2.15 -10.32 4 9 0 111 381.44 5 ↓
Lo Low (pH 4.5-6) 1.23 4.38 -50.13 5 9 1 112 382.448 5 ↓
Lo Low (pH 4.5-6) 1.23 4.72 -95.17 6 9 2 113 383.456 5 ↓

Analogs

38812194
38812194

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-pyrazol-3-yl)-1H-benzimidazole 2-(1H-pyrazol-3-yl)-1H-benzimida…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 910 0.60 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.52 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) 1.80 3.37 -10.66 2 4 0 57 184.202 1 ↓
Ref Reference (pH 7) 1.80 3.32 -8.71 2 4 0 57 184.202 1 ↓
Lo Low (pH 4.5-6) 1.80 3.8 -25.74 3 4 1 59 185.21 1 ↓

Analogs

5819070
5819070

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4,5,10-tetrahydropyrazolo[3,4-a]carbazole 2,4,5,10-tetrahydropyrazolo[3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.57 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) 2.66 5.71 -33.86 3 3 1 46 210.26 0 ↓
Mid Mid (pH 6-8) 2.17 5.48 -6.98 2 3 0 44 209.252 0 ↓
Lo Low (pH 4.5-6) 2.66 5.74 -117.83 4 3 2 43 211.268 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dibenzo[cd,g]indazol-6(2H)-one Dibenzo[cd,g]indazol-6(2H)-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAK1-2-E Adaptor-associated Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.61 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 980 0.49 Binding ≤ 10μM
AURKC-2-E Serine/threonine-protein Kinase Aurora-C (cluster #2 Of 2), Eukaryotic Eukaryotes 5300 0.43 Binding ≤ 10μM
BMP2K-2-E BMP-2-inducible Protein Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.63 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.56 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 3200 0.45 Binding ≤ 10μM
CLK2-2-E Dual Specificity Protein Kinase CLK2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.54 Binding ≤ 10μM
CLK4-2-E Dual Specificity Protein Kinase CLK4 (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.54 Binding ≤ 10μM
DAPK2-2-E Death-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.51 Binding ≤ 10μM
DAPK3-2-E Death-associated Protein Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.53 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
EPHA3-2-E Ephrin Type-A Receptor 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
GAK-2-E Serine/threonine-protein Kinase GAK (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.61 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 957 0.50 Binding ≤ 10μM
KC1E-2-E Casein Kinase I Epsilon (cluster #2 Of 2), Eukaryotic Eukaryotes 3100 0.45 Binding ≤ 10μM
KC1G1-2-E Casein Kinase I Gamma 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 0.45 Binding ≤ 10μM
KCC1A-2-E CaM Kinase I Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
KCC1D-2-E CaM Kinase I Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.48 Binding ≤ 10μM
KCC1G-2-E CaM Kinase I Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
KKCC2-2-E CaM-kinase Kinase Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.42 Binding ≤ 10μM
KS6A2-2-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.48 Binding ≤ 10μM
MARK2-2-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.47 Binding ≤ 10μM
MK08-5-E Mitogen-activated Protein Kinase 8 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
MK09-3-E C-Jun N-terminal Kinase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 84 0.58 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
MK12-2-E MAP Kinase P38 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
MKNK2-2-E MAP Kinase Signal-integrating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
PHKG2-2-E Phosphorylase Kinase Gamma Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
PIM2-2-E Serine/threonine-protein Kinase PIM2 (cluster #2 Of 2), Eukaryotic Eukaryotes 460 0.52 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.50 Binding ≤ 10μM
SLK-2-E Serine/threonine-protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
ST17A-2-E Serine/threonine-protein Kinase 17A (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
ST38L-2-E Serine/threonine-protein Kinase 38-like (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
STK16-1-E Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.52 Binding ≤ 10μM
STK3-2-E Serine/threonine-protein Kinase MST2 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.55 Binding ≤ 10μM
STK4-2-E Serine/threonine-protein Kinase MST1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
TNIK-2-E TRAF2- And NCK-interacting Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
TTK-2-E Dual Specificity Protein Kinase TTK (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.58 Binding ≤ 10μM
ULK3-2-E Serine/threonine-protein Kinase ULK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 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) 3.48 6.16 -10.65 1 3 0 46 220.231 0 ↓
Mid Mid (pH 6-8) 3.49 4.15 -24.93 1 3 0 46 220.231 0 ↓
Mid Mid (pH 6-8) 3.48 6.17 -10.96 1 3 0 46 220.231 0 ↓

Parameters Provided:

target.name = AURKA-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'AURKA-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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