UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pyrazolo[1,5-a]pyrimidine-3-carbonitrile Pyrazolo[1,5-a]pyrimidine-3-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 370 0.82 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) 0.26 3.9 -13.66 0 4 0 54 144.137 0 ↓

Analogs

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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 ↓

Analogs

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Popular Name: RM-39 RM-39

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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

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Popular Name: DNC003636 DNC003636

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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

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Popular Name: 4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-amine 4-(2-methylimidazo[3,2-a]pyridin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 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) 0.95 -1.6 -12.72 2 5 0 69 225.255 1 ↓
Mid Mid (pH 6-8) 0.95 -1.43 -30.64 3 5 1 70 226.263 1 ↓

Analogs

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Popular Name: N/A N/A

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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 160 0.41 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 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) 1.28 5.84 -43.31 4 7 1 91 377.27 2 ↓
Hi High (pH 8-9.5) 0.51 3.34 -61.91 3 13 -1 183 531.446 7 ↓

Analogs

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Popular Name: N/A N/A

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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 160 0.41 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 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) 1.28 5.84 -43.46 4 7 1 91 377.27 2 ↓

Analogs

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Popular Name: NU2058 NU2058

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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 7000 0.40 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.40 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.40 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.40 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 7000 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) 2.09 5.37 -10.78 3 6 0 90 247.302 3 ↓
Mid Mid (pH 6-8) 2.09 6.29 -32.76 4 6 1 91 248.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008292 DNC008292

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.59 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 170 0.53 Binding ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 140 0.53 Functional ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 63 0.56 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 240 0.51 Functional ≤ 10μM
Z81186-2-O LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other Other 130 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) 0.72 4.85 -14.34 3 6 0 90 241.254 2 ↓
Mid Mid (pH 6-8) 0.72 5.12 -39.43 4 6 1 91 242.262 2 ↓

Analogs

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Popular Name: 4-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 4-(6-bromo-1H-pyrrolo[2,3-b]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.54 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 680 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) 1.89 5.35 -13.79 3 5 0 80 290.124 1 ↓

Analogs

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Popular Name: 4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 4-(4-chloro-1H-pyrrolo[2,3-b]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.57 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 230 0.55 Binding ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 10000 0.41 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) 1.35 6 -14.2 3 5 0 80 245.673 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-265246 BMS-265246

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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

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Popular Name: DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE DIMETHYL-(4,5,6,7-TETRABROMO-1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-3-E Cyclin A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CCNA2-3-E Cyclin A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CSK21-3-E Casein Kinase II Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
CSK22-2-E Casein Kinase II Alpha (prime) (cluster #2 Of 2), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
CSK2B-2-E Casein Kinase II Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
DYR1A-2-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #2 Of 3), Eukaryotic Eukaryotes 120 0.61 Binding ≤ 10μM
KPBB-2-E Phosphorylase Kinase Beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
PHKG1-2-E Phosphorylase Kinase Gamma Subunit 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
PHKG2-2-E Phosphorylase Kinase Gamma Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
SGK1-2-E Serine/threonine-protein Kinase Sgk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3570 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) 4.85 8.43 -5.86 1 3 0 32 476.792 1 ↓

Analogs

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Popular Name: (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol (2R)-2-{[4-(benzylamino)-8-(1-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.39 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.40 Binding ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 7600 0.28 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) 3.24 11.02 -8.91 3 7 0 87 354.458 8 ↓
Mid Mid (pH 6-8) 3.24 11.51 -24.58 4 7 1 89 355.466 8 ↓

Parameters Provided:

target.name = CDK2-5-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 'CDK2-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CDK2-5-E&target.type=B10&filter.purchasability=purchasable

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