UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-phenyl-2-(7H-purin-6-ylamino)propanoic (2R)-2-phenyl-2-(7H-purin-6-ylam…

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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) 1.88 8.54 -57.07 2 7 -1 107 282.283 4 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-(7H-purin-6-ylamino)propanoic (2S)-2-phenyl-2-(7H-purin-6-ylam…

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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) 1.88 8.54 -57.05 2 7 -1 107 282.283 4 ↓

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-7H-purin-6-amine N-[[4-(2-aminoethyl)phenyl]methy…

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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) 0.99 5.81 -53.08 5 6 1 94 269.332 5 ↓

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-7H-purin-6-amine N-[(3-aminophenyl)methyl]-7H-pur…

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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) 1.06 4.86 -10.2 4 6 0 93 240.27 3 ↓

Analogs

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Popular Name: N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine N-[[3-(trifluoromethyl)phenyl]me…

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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) 2.88 7.91 -11.88 2 5 0 66 293.252 4 ↓

Analogs

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Popular Name: 2-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-[(Z)-octadec-9-enyl]purin-2-yl]amino]ethanol 2-[2-hydroxyethyl-[6-[(4-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.18 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.18 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3000 0.18 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 3000 0.18 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 3000 0.18 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) 9.05 18.94 -13.04 3 9 0 109 608.872 25 ↓
Lo Low (pH 4.5-6) 9.05 19.19 -32.3 4 9 1 110 609.88 25 ↓

Analogs

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Popular Name: N6-benzyl-N6,8,9-trimethyl-purine-2,6-diamine N6-benzyl-N6,8,9-trimethyl-purin…

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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) 2.21 10.23 -11.39 2 6 0 73 282.351 3 ↓
Lo Low (pH 4.5-6) 2.21 10.7 -27.96 3 6 1 74 283.359 3 ↓
Lo Low (pH 4.5-6) 2.21 10.53 -28.41 3 6 1 74 283.359 3 ↓

Analogs

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Popular Name: 8,9-dimethyl-N6-[(1S)-1-phenylpropyl]purine-2,6-diamine 8,9-dimethyl-N6-[(1S)-1-phenylpr…

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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) 3.03 9.39 -10.42 3 6 0 82 296.378 4 ↓
Lo Low (pH 4.5-6) 3.03 9.67 -28.61 4 6 1 83 297.386 4 ↓

Analogs

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Popular Name: 8,9-dimethyl-N6-[(1R)-1-phenylpropyl]purine-2,6-diamine 8,9-dimethyl-N6-[(1R)-1-phenylpr…

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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) 3.03 9.4 -10.38 3 6 0 82 296.378 4 ↓
Lo Low (pH 4.5-6) 3.03 9.67 -28.61 4 6 1 83 297.386 4 ↓

Analogs

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Popular Name: N6-[(2-methoxyphenyl)methyl]-8,9-dimethyl-purine-2,6-diamine N6-[(2-methoxyphenyl)methyl]-8,9…

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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) 1.98 7.11 -12.57 3 7 0 91 298.35 4 ↓
Lo Low (pH 4.5-6) 1.98 7.58 -28.17 4 7 1 92 299.358 4 ↓
Lo Low (pH 4.5-6) 1.98 7.51 -29.04 4 7 1 92 299.358 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine N-[(1S)-1-[3-methoxy-4-(2-methox…

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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) 2.10 7.25 -15.09 2 8 0 94 343.387 8 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine N-[(1R)-1-[3-methoxy-4-(2-methox…

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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) 2.10 7.25 -15.18 2 8 0 94 343.387 8 ↓

Analogs

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Popular Name: 4-[[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]benzenesu 4-[[[2-[[(1R)-1-(hydroxymethyl)-…

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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) 2.58 4.46 -17.85 5 10 0 148 447.565 9 ↓
Lo Low (pH 4.5-6) 2.58 5.46 -40.82 6 10 1 149 448.573 9 ↓
Lo Low (pH 4.5-6) 2.58 5.56 -35.97 6 10 1 149 448.573 9 ↓

Analogs

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Popular Name: N-[(4-propoxyphenyl)methyl]-7H-purin-6-amine N-[(4-propoxyphenyl)methyl]-7H-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) 2.94 8.02 -10.32 2 6 0 76 283.335 6 ↓

Analogs

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Popular Name: N-[(3-propoxyphenyl)methyl]-7H-purin-6-amine N-[(3-propoxyphenyl)methyl]-7H-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) 2.92 8.02 -10.65 2 6 0 76 283.335 6 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[3-[(7H-purin-6-ylamino)methyl]phenoxy]acetamide N,N-dimethyl-2-[3-[(7H-purin-6-y…

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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) 0.95 7.83 -20.39 2 8 0 96 326.36 6 ↓

Analogs

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Popular Name: N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine N-[(2,3,4-trimethoxyphenyl)methy…

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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) 1.84 6.15 -13.89 2 8 0 94 315.333 6 ↓

Analogs

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Popular Name: 2-[2-methoxy-4-[(1S)-1-(7H-purin-6-ylamino)ethyl]phenoxy]ethanol 2-[2-methoxy-4-[(1S)-1-(7H-purin…

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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) 1.58 4.87 -15.99 3 8 0 105 329.36 7 ↓

Analogs

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Popular Name: 2-[2-methoxy-4-[(1R)-1-(7H-purin-6-ylamino)ethyl]phenoxy]ethanol 2-[2-methoxy-4-[(1R)-1-(7H-purin…

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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

Analogs

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Popular Name: N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-7H-purin-6-amine N-[[3-(2,2-difluoroethoxy)phenyl…

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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) 2.61 7.53 -15.36 2 6 0 76 305.288 6 ↓

Analogs

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Popular Name: N-[[2-[[isopropyl(methyl)amino]methyl]phenyl]methyl]-7H-purin-6-amine N-[[2-[[isopropyl(methyl)amino]m…

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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) 2.44 10.49 -34.09 3 6 1 71 311.413 6 ↓

Analogs

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Popular Name: 3-[2-cyano-6-[(3,4-dichlorophenyl)methylamino]purin-9-yl]propanoic 3-[2-cyano-6-[(3,4-dichloropheny…

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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) 2.74 10.72 -45.3 1 8 -1 120 390.21 6 ↓

Analogs

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Popular Name: N-[(4-ethoxy-3-fluoro-phenyl)methyl]-7H-purin-6-amine N-[(4-ethoxy-3-fluoro-phenyl)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) 2.53 7.29 -12.51 2 6 0 76 287.298 5 ↓

Analogs

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Popular Name: N-[(4-chloro-2-methoxy-phenyl)methyl]-7H-purin-6-amine N-[(4-chloro-2-methoxy-phenyl)me…

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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) 2.67 6.85 -10.55 2 6 0 76 289.726 4 ↓

Analogs

53158812
53158812

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Popular Name: N-[(1S)-1-(3-chloro-4-fluoro-phenyl)ethyl]-7H-purin-6-amine N-[(1S)-1-(3-chloro-4-fluoro-phe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 8.39 -10.36 2 5 0 66 291.717 3 ↓

Analogs

53158812
53158812

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Popular Name: N-[(1R)-1-(3-chloro-4-fluoro-phenyl)ethyl]-7H-purin-6-amine N-[(1R)-1-(3-chloro-4-fluoro-phe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 8.39 -10.36 2 5 0 66 291.717 3 ↓

Analogs

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Popular Name: N-[(4-methylsulfanylphenyl)methyl]-7H-purin-6-amine N-[(4-methylsulfanylphenyl)methy…

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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) 2.44 8.01 -10.24 2 5 0 66 271.349 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-7H-purin-6-amine N-[(1R)-1-(3,4-dichlorophenyl)et…

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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) 3.85 8.8 -9.79 2 5 0 66 308.172 3 ↓

Analogs

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Popular Name: N-[(4-bromo-2-chloro-phenyl)methyl]-7H-purin-6-amine N-[(4-bromo-2-chloro-phenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 8.06 -9.6 2 5 0 66 338.596 3 ↓

Analogs

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Popular Name: N-[(2-bromo-5-methoxy-phenyl)methyl]-7H-purin-6-amine N-[(2-bromo-5-methoxy-phenyl)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) 2.80 6.86 -10.66 2 6 0 76 334.177 4 ↓

Analogs

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Popular Name: N-[(3-methoxy-4-methyl-phenyl)methyl]-7H-purin-6-amine N-[(3-methoxy-4-methyl-phenyl)me…

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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) 2.44 7.03 -10.64 2 6 0 76 269.308 4 ↓

Analogs

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Popular Name: N-[(3-nitrophenyl)methyl]-7H-purin-6-amine N-[(3-nitrophenyl)methyl]-7H-pur…

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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) 1.94 7.71 -14.26 2 8 0 112 270.252 4 ↓

Analogs

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Popular Name: 3-[(7H-purin-6-ylamino)methyl]benzoic 3-[(7H-purin-6-ylamino)methyl]be…

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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) 1.90 7.55 -56.74 2 7 -1 107 268.256 4 ↓

Analogs

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Popular Name: N-[(3,4-difluorophenyl)methyl]-7H-purin-6-amine N-[(3,4-difluorophenyl)methyl]-7…

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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) 2.26 7.11 -11.32 2 5 0 66 261.235 3 ↓

Parameters Provided:

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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 = 21701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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