UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,1-dibenzyl-3-[(5R)-4-chloro-5-[(4-chlorophenyl)methyl]-5H-pyrazol-3-yl]thiourea 1,1-dibenzyl-3-[(5R)-4-chloro-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.45 16.16 -15.16 1 4 0 40 481.452 9 ↓
Hi High (pH 8-9.5) 5.49 16.16 -15.16 1 4 0 42 481.452 8 ↓
Hi High (pH 8-9.5) 5.49 15.87 -41.79 0 4 -1 40 480.444 8 ↓

Analogs

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Popular Name: 1,1-dibenzyl-3-[(5S)-4-chloro-5-[(4-chlorophenyl)methyl]-5H-pyrazol-3-yl]thiourea 1,1-dibenzyl-3-[(5S)-4-chloro-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.45 16.16 -15.19 1 4 0 40 481.452 9 ↓
Hi High (pH 8-9.5) 5.49 16.16 -15.19 1 4 0 42 481.452 8 ↓
Hi High (pH 8-9.5) 5.49 15.87 -41.79 0 4 -1 40 480.444 8 ↓

Analogs

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Popular Name: 6-[(4R)-2-methyl-5-(4-pyridyl)-3,4-dihydropyrazol-4-yl]-3H-indazole 6-[(4R)-2-methyl-5-(4-pyridyl)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.71 -38.96 1 5 1 55 278.339 2 ↓
Lo Low (pH 4.5-6) 2.27 5.18 -84.85 2 5 2 56 279.347 2 ↓

Analogs

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Popular Name: N-[[(3S)-3-amino-3H-pyrazolo[3,4-b]pyridin-6-yl]methyl]-2-[(2S)-5-(benzylsulfonylamino)-2-methyl-6-o N-[[(3S)-3-amino-3H-pyrazolo[3,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 0.87 -59.31 5 11 1 161 484.562 8 ↓
Mid Mid (pH 6-8) 1.07 1.27 -121.61 6 11 2 162 485.57 8 ↓
Mid Mid (pH 6-8) 1.07 1.19 -155.36 6 11 2 162 485.57 8 ↓

Analogs

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Popular Name: (4R,7aR)-3-methyl-4-[4-(trifluoromethyl)phenyl]-4,5,7,7a-tetrahydropyrazolo[3,4-b]pyridin-6-one (4R,7aR)-3-methyl-4-[4-(trifluor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 3.33 -11.3 1 4 0 54 295.264 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-3H-pyrazole-5-thiol (3S)-3-methyl-3H-pyrazole-5-thiol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 0.79 -42.71 0 2 -1 25 113.165 0 ↓
Lo Low (pH 4.5-6) 0.93 0.25 -4.78 0 2 0 25 114.173 0 ↓

Analogs

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Popular Name: N-[(7aR)-7aH-indazol-6-yl]-2-[[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]sulfanyl]ace N-[(7aR)-7aH-indazol-6-yl]-2-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 6.94 -14.91 2 7 0 86 463.95 5 ↓

Analogs

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Popular Name: (2S,3aS)-2-[(3S)-5-tert-butyl-3H-pyrazol-3-yl]-7,7-dimethyl-2,3,3a,5,6,8-hexahydroimidazo[4,5-c]azep (2S,3aS)-2-[(3S)-5-tert-butyl-3H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 -0.99 -12.59 2 6 0 78 303.41 2 ↓
Lo Low (pH 4.5-6) 2.30 -0.09 -41.96 3 6 1 80 304.418 2 ↓

Analogs

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Popular Name: (4R,7aR)-1-cyclopentyl-3-methyl-4-[5-[(3S)-3H-pyrazol-3-yl]-2-furyl]-4,5,7,7a-tetrahydro-2H-pyrazolo (4R,7aR)-1-cyclopentyl-3-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 4.34 -12.09 2 7 0 82 353.426 3 ↓

Analogs

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Popular Name: N-methyl-2-phenyl-N-[[(3S)-3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]methyl]-5,6,7,8-tetrahydropyr N-methyl-2-phenyl-N-[[(3S)-3,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 8.86 -54.82 2 6 1 70 361.473 4 ↓
Hi High (pH 8-9.5) 3.30 7.53 -14.02 1 6 0 66 360.465 4 ↓

Analogs

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Popular Name: N-methyl-2-phenyl-N-[[(3R)-3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]methyl]-5,6,7,8-tetrahydropyr N-methyl-2-phenyl-N-[[(3R)-3,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 8.79 -55.35 2 6 1 70 361.473 4 ↓
Hi High (pH 8-9.5) 3.30 7.47 -10.84 1 6 0 66 360.465 4 ↓

Analogs

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Popular Name: N-[[5-[(3S)-3-(5-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridyl]methyl]ethan N-[[5-[(3S)-3-(5-fluoro-1H-benzi…

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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 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 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) 3.14 5.96 -54.4 3 7 1 96 388.43 5 ↓

Analogs

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Popular Name: N-[[5-[(3R)-3-(5-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridyl]methyl]ethan N-[[5-[(3R)-3-(5-fluoro-1H-benzi…

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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 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 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) 3.14 5.76 -59.02 3 7 1 96 388.43 5 ↓

Analogs

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Popular Name: (6R)-3-cyclopropyl-6-[(3R)-3H-pyrazol-3-yl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (6R)-3-cyclopropyl-6-[(3R)-3H-py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.32 2.91 -11.48 1 6 0 67 234.288 2 ↓

Analogs

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Popular Name: (4S,7aS)-6-amino-3-methyl-4-(3-propoxyphenyl)-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4S,7aS)-6-amino-3-methyl-4-(3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 0.73 -7.6 2 6 0 93 310.357 4 ↓
Lo Low (pH 4.5-6) 3.15 1.11 -48.18 3 6 1 95 311.365 4 ↓

Analogs

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Popular Name: (4R,7aS)-6-amino-3-methyl-4-(3-propoxyphenyl)-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4R,7aS)-6-amino-3-methyl-4-(3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 0.96 -8 2 6 0 93 310.357 4 ↓
Lo Low (pH 4.5-6) 3.15 1.34 -48 3 6 1 95 311.365 4 ↓

Analogs

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Popular Name: (4S,7aR)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanylmethyl]-4-(2-nitrophenyl)-4,7a-dihydropy (4S,7aR)-6-amino-3-[(3-cyano-4,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 4.49 -18.02 2 10 0 166 459.491 5 ↓
Lo Low (pH 4.5-6) 3.15 4.86 -60.47 3 10 1 168 460.499 5 ↓

Analogs

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Popular Name: (4S,7aR)-6-amino-4-(3-iodophenyl)-3-methyl-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4S,7aR)-6-amino-4-(3-iodophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 1.09 -7.15 2 5 0 84 378.173 1 ↓
Lo Low (pH 4.5-6) 3.30 1.46 -49.24 3 5 1 85 379.181 1 ↓

Analogs

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Popular Name: (3S,5R)-5-[(3S)-5-methyl-3H-pyrazol-3-yl]-4-[(E)-1-naphthylmethyleneamino]-1,2,4-triazolidine-3-thio (3S,5R)-5-[(3S)-5-methyl-3H-pyra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 4.04 -9.54 2 6 0 64 338.44 3 ↓
Hi High (pH 8-9.5) 3.32 4.57 -44.55 2 6 -1 64 337.432 3 ↓

Analogs

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Popular Name: (5S)-4-[(E)-(4-methoxyphenyl)methyleneamino]-5-[(3S)-3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]-1, (5S)-4-[(E)-(4-methoxyphenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 4.57 -57.89 1 7 -1 74 341.42 4 ↓
Mid Mid (pH 6-8) 2.62 4.52 -21.15 2 7 0 76 342.428 4 ↓

Analogs

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Popular Name: (6S)-6-[(3R)-5-isobutyl-3H-pyrazol-3-yl]-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazo (6S)-6-[(3R)-5-isobutyl-3H-pyraz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 4.12 -14.25 1 6 0 67 264.358 3 ↓

Analogs

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Popular Name: N-[(3R)-3,5-dimethyl-3H-pyrazol-4-yl]-5-[[4-(2-pyridyl)piperazin-1-yl]methyl]thiazol-2-amine N-[(3R)-3,5-dimethyl-3H-pyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.61 -35.39 3 7 1 74 370.506 5 ↓
Mid Mid (pH 6-8) 2.47 6.28 -11.08 2 7 0 73 369.498 5 ↓
Mid Mid (pH 6-8) 2.76 5.87 -35.89 2 7 1 70 370.506 5 ↓

Analogs

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Popular Name: 2-[[(3S)-3-[(3R)-4-(4-chlorophenyl)-3H-pyrazol-3-yl]-1-piperidyl]methyl]-3-methoxy-phenol 2-[[(3S)-3-[(3R)-4-(4-chlorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 8.02 -34.82 2 5 1 59 398.914 5 ↓
Hi High (pH 8-9.5) 4.37 8.78 -28.77 1 5 0 61 397.906 5 ↓

Analogs

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Popular Name: N,2-dimethyl-6-[(3R)-3-piperidyl]-N-[[(3S)-3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]methyl]pyrimi N,2-dimethyl-6-[(3R)-3-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 6.68 -44.71 2 6 1 70 327.456 4 ↓
Mid Mid (pH 6-8) 1.55 7.27 -100.08 3 6 2 72 328.464 4 ↓

Analogs

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Popular Name: N,2-dimethyl-6-[(3R)-3-piperidyl]-N-[[(3R)-3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]methyl]pyrimi N,2-dimethyl-6-[(3R)-3-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 6.62 -48.1 2 6 1 70 327.456 4 ↓
Mid Mid (pH 6-8) 1.55 7.21 -96.38 3 6 2 72 328.464 4 ↓

Parameters Provided:

ring.id = 1273
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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