UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-hydroxyethyl)-1-[4-(trifluoromethyl)phenyl]thiourea 3-(2-hydroxyethyl)-1-[4-(trifluo…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1400 0.48 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) 1.61 2.85 -12.66 3 3 0 44 264.272 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorophenyl)imino-sulfanyl-methyl]sulfanylethanol 2-[(3,4-dichlorophenyl)imino-sul…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2500 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) 3.38 3.89 -15.44 2 2 0 32 282.217 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-hydroxy-N-(3-hydroxypropyl)benzamide 5-chloro-2-hydroxy-N-(3-hydroxyp…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2530 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) 1.91 0.09 -9.3 3 4 0 70 229.663 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(bis(2-hydroxyethyl)amino)methyl]-5-chloro-quinolin-8-ol 7-[(bis(2-hydroxyethyl)amino)met…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 3230 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) 1.08 -0.52 -40.08 4 5 1 78 297.762 6 ↓
Hi High (pH 8-9.5) 1.08 -0.23 -42.85 2 5 -1 80 295.746 6 ↓
Lo Low (pH 4.5-6) 1.08 0.03 -86.69 5 5 2 79 298.77 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(7-chloroquinolin-1-ium-4-yl)amino]propyl-ethyl-(2-hydroxyethyl)ammonium 3-[(7-chloroquinolin-1-ium-4-yl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 830 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) 2.73 -2.86 -83.94 4 4 2 50 309.841 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[6-(3-formyl-4-hydroxy-phenyl)hexyl]-2-hydroxy-benzaldehyde 5-[6-(3-formyl-4-hydroxy-phenyl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 4900 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) 5.38 0.96 -15.43 2 4 0 74 326.392 9 ↓

Analogs

11616527
11616527
3201958
3201958

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2S)-1-hydroxy-2-[[(1S)-1-methyl-2-phenoxy-ethyl]amino]propyl]phenol 4-[(1S,2S)-1-hydroxy-2-[[(1S)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2900 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) 2.77 4.31 -41.46 4 4 1 66 302.394 7 ↓
Hi High (pH 8-9.5) 2.77 3.61 -6.35 3 4 0 62 301.386 7 ↓

Analogs

31911781
31911781
3953819
3953819

Draw Identity 99% 90% 80% 70%

Popular Name: Crystal Violet Crystal Violet

Find On: PubMed — Wikipedia — Google

Vendors

And 48 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
Z104295-2-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #2 Of 2), Other Other 590 0.31 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2100 0.28 Functional ≤ 10μM
Z80021-4-O A498 (Renal Carcinoma Cells) (cluster #4 Of 5), Other Other 57 0.36 Functional ≤ 10μM
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 13 0.39 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 15 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 14 0.39 Functional ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 16 0.39 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 34 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) 1.46 13.34 -19.69 0 3 1 9 372.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-propanamide N-(5-cyclopropyl-1H-pyrazol-3-yl…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 732 0.34 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 65 0.40 Binding ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 639 0.35 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1354 0.33 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 630 0.35 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 800 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) 2.17 8.37 -18.97 2 6 0 78 338.411 5 ↓
Ref Reference (pH 7) 2.17 8.31 -20.43 2 6 0 78 338.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-N'-phenylurea N-(4,5-diphenyl-1H-pyrazolo[3,4-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.23 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 9000 0.23 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2930 0.25 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) 5.14 10.79 -15.5 3 7 0 96 406.449 4 ↓
Mid Mid (pH 6-8) 4.76 8.46 -8.6 3 7 0 99 406.449 5 ↓
Mid Mid (pH 6-8) 4.76 9.65 -34.29 4 7 1 101 407.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-869 ABT-869

Find On: PubMed — Wikipedia — Google

Vendors

And 17 More

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-diphenyl-4,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-9-amine 2,3-diphenyl-4,5,7,8-tetrazabicy…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.33 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 6100 0.33 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 250 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) 3.41 7.27 -8.85 3 5 0 80 287.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cdk1/2InhibitorIII Cdk1/2InhibitorIII

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KC1A-1-E Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1G2-1-E Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.37 Binding ≤ 10μM
Z104300-1-O Mitogen-activated Protein Kinase; ERK1/ERK2 (cluster #1 Of 1), Other Other 1000 0.30 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 92 0.35 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 92 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 20 0.38 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 35 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) 2.39 7.08 -16.53 6 9 0 141 425.446 6 ↓
Hi High (pH 8-9.5) 2.43 7.94 -52.61 5 9 -1 141 424.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ARCYRIAFLAVIN A ARCYRIAFLAVIN A

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 163 0.38 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 200 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 4000 0.30 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 850 0.34 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 590 0.35 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) 3.75 5.67 -11.48 3 5 0 82 325.327 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K87484409-001-01-2 BRD-K87484409-001-01-2

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 690 0.39 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 690 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) 1.70 1.4 -16.55 4 6 0 105 315.354 3 ↓
Mid Mid (pH 6-8) 1.70 1.3 -16.99 4 6 0 105 315.354 3 ↓
Mid Mid (pH 6-8) 2.22 -0.66 -14.57 4 6 0 109 315.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(N'Z)-N'-(5-methyl-2-oxo-indolin-3-ylidene)hydrazino]benzenesulfonamide 4-[(N'Z)-N'-(5-methyl-2-oxo-indo…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.39 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.39 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 46 0.45 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) 2.12 1.02 -17.5 4 7 0 117 330.369 3 ↓
Ref Reference (pH 7) 2.12 1.14 -13.81 4 7 0 117 330.369 3 ↓
Hi High (pH 8-9.5) 3.30 -0.08 -50.3 3 7 -1 124 329.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Phenyl-4,7-diazaindole 2-Phenyl-4,7-diazaindole

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
GSK3B-4-E Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic Eukaryotes 2300 0.53 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 4000 0.50 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) 2.42 -1.21 -8.62 1 3 0 41 195.225 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-265246 BMS-265246

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 760 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) 4.22 9.77 -10.35 1 5 0 68 345.349 6 ↓
Mid Mid (pH 6-8) 4.22 10.03 -34.41 2 5 1 69 346.357 6 ↓
Mid Mid (pH 6-8) 4.22 10.03 -35.9 2 5 1 69 346.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aristolactam AIIIa Aristolactam AIIIa

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
AURKB-2-E Serine/threonine-protein Kinase Aurora-B (cluster #2 Of 2), Eukaryotic Eukaryotes 2140 0.38 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 214 0.44 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3000 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) 2.87 0.97 -11.97 3 5 0 83 281.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(N'E)-N'-(5-bromo-2-oxo-indolin-3-ylidene)hydrazino]benzenesulfonamide 4-[(N'E)-N'-(5-bromo-2-oxo-indol…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 780 0.37 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 780 0.37 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 60 0.44 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) 2.93 -1.86 -14.06 4 7 0 118 395.238 3 ↓
Ref Reference (pH 7) 2.30 0.95 -40.52 5 7 1 115 396.246 4 ↓
Ref Reference (pH 7) 2.48 1.09 -13.5 4 7 0 117 395.238 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AT-7519 AT-7519

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
CDK2-3-E Cyclin-dependent Kinase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 67 0.40 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 82 0.40 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 350 0.36 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 980 0.34 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) 1.65 3.26 -49.08 5 7 1 103 383.259 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: RM-39 RM-39

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.47 Binding ≤ 10μM
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 650 0.43 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 3300 0.38 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.38 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.38 Binding ≤ 10μM
CDK1-1-F Cyclin-dependent Kinase 1 (cluster #1 Of 1), Fungal Fungi 2500 0.39 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 200 0.47 Binding ≤ 10μM
Z80344-1-O NT2 (Teratocarcinoma Cells) (cluster #1 Of 1), Other Other 7000 0.36 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) 3.73 5.32 -9.36 2 4 0 62 267.332 4 ↓
Hi High (pH 8-9.5) 3.78 6.16 -73.47 1 4 -1 60 266.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003636 DNC003636

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 4500 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) 2.82 9.66 -9.7 1 5 0 56 267.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Pyrazolo[4,3-d]pyrimidin-7-amine, 3-(1-methylethyl)-N-(phenylmethyl)- 1H-Pyrazolo[4,3-d]pyrimidin-7-am…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 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) 2.68 6.72 -6.7 2 5 0 66 267.336 4 ↓

Parameters Provided:

target.name = CDK1-3-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 'CDK1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CDK1-3-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results