UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34555527
34555527

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Popular Name: BRD-K30346402-001-01-8 BRD-K30346402-001-01-8

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THER-2-B Thermolysin (cluster #2 Of 3), Bacterial Bacteria 1250 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THER_BACTH P00800 Thermolysin, Bacth 1250 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 6.08 -11.62 1 3 0 46 256.692 1 ↓

Analogs

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Popular Name: 2-(4-dimethylaminophenyl)quinazolin-4-ol 2-(4-dimethylaminophenyl)quinazo…

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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) 3.20 7.04 -9.79 1 4 0 49 265.316 2 ↓

Analogs

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Popular Name: 6-bromo-2-(3,4-difluorophenyl)-3H-quinazolin-4-one 6-bromo-2-(3,4-difluorophenyl)-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) 4.14 7.35 -8.63 1 3 0 46 337.123 1 ↓
Mid Mid (pH 6-8) 4.60 5.54 -39 0 3 -1 49 336.115 1 ↓

Analogs

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Popular Name: 6-bromo-2-[4-(methoxymethyl)phenyl]-3H-quinazolin-4-one 6-bromo-2-[4-(methoxymethyl)phen…

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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) 3.84 6.97 -8.51 1 4 0 55 345.196 3 ↓
Hi High (pH 8-9.5) 4.30 5.14 -46.85 0 4 -1 58 344.188 3 ↓

Analogs

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Popular Name: 6-bromo-2-[3-(methoxymethyl)phenyl]-3H-quinazolin-4-one 6-bromo-2-[3-(methoxymethyl)phen…

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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) 3.82 6.96 -8.87 1 4 0 55 345.196 3 ↓
Mid Mid (pH 6-8) 4.27 5.14 -48.91 0 4 -1 58 344.188 3 ↓

Analogs

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Popular Name: 2-[4-(methoxymethyl)phenyl]-6-nitro-3H-quinazolin-4-one 2-[4-(methoxymethyl)phenyl]-6-ni…

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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) 2.99 7.08 -11.15 1 7 0 101 311.297 4 ↓
Mid Mid (pH 6-8) 3.45 5.23 -44.2 0 7 -1 104 310.289 4 ↓

Analogs

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Popular Name: 6,8-dichloro-2-(2,4-dichlorophenyl)-3-hydroxy-4(3H)-quinazolinone 6,8-dichloro-2-(2,4-dichlorophen…

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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) 5.39 -0.66 -5.22 1 4 0 55 376.026 1 ↓

Analogs

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Popular Name: BRD-K33110571-001-08-5 BRD-K33110571-001-08-5

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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) 4.56 9.53 -48.1 0 4 -1 58 320.155 1 ↓

Analogs

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Popular Name: 6,8-dichloro-3-hydroxy-2-(4-nitrophenyl)-4(3H)-quinazolinone 6,8-dichloro-3-hydroxy-2-(4-nitr…

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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) 4.07 9.52 -40.28 0 7 -1 104 351.125 2 ↓

Analogs

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Popular Name: 6-bromo-2-(2-chlorophenyl)-3-hydroxy-4(3H)-quinazolinone 6-bromo-2-(2-chlorophenyl)-3-hyd…

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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) 4.27 -1.08 -8.08 1 4 0 55 351.587 1 ↓

Analogs

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Popular Name: 6-bromo-2-(3-chlorophenyl)-3-hydroxy-4(3H)-quinazolinone 6-bromo-2-(3-chlorophenyl)-3-hyd…

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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) 4.29 8.86 -51.51 0 4 -1 58 350.579 1 ↓

Analogs

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Popular Name: 6-bromo-2-(4-chlorophenyl)-3-hydroxy-4(3H)-quinazolinone 6-bromo-2-(4-chlorophenyl)-3-hyd…

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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) 4.31 8.85 -47.44 0 4 -1 58 350.579 1 ↓

Analogs

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Popular Name: 6-bromo-3-hydroxy-2-(2-methylphenyl)-4(3H)-quinazolinone 6-bromo-3-hydroxy-2-(2-methylphe…

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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) 4.04 -0.72 -6.94 1 4 0 55 331.169 1 ↓

Analogs

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Popular Name: 4-(6-bromo-3-hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzenecarbonitrile 4-(6-bromo-3-hydroxy-4-oxo-3,4-d…

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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) 3.39 8.74 -46.81 0 5 -1 82 341.144 1 ↓

Analogs

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Popular Name: 6-bromo-3-hydroxy-2-(4-nitrophenyl)-4(3H)-quinazolinone 6-bromo-3-hydroxy-2-(4-nitrophen…

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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) 3.60 9.06 -44.7 0 7 -1 104 361.131 2 ↓

Analogs

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Popular Name: 3-hydroxy-2-(2-methoxyphenyl)-4(3H)-quinazolinone 3-hydroxy-2-(2-methoxyphenyl)-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) 2.86 7.73 -62.29 0 5 -1 67 267.264 2 ↓

Analogs

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Popular Name: 4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazoline-7-carboxylic 4-oxo-2-[3-(trifluoromethyl)phen…

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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 8.17 -52.33 1 5 -1 86 333.245 3 ↓
Hi High (pH 8-9.5) 4.32 6.36 -99.23 0 5 -2 89 332.237 3 ↓

Analogs

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Popular Name: 3-amino-2-(3,5-dimethoxyphenyl)-quinazolin-4-one 3-amino-2-(3,5-dimethoxyphenyl)-…

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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) 2.59 -2.56 -10.1 2 6 0 79 297.314 3 ↓

Analogs

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Popular Name: DNC011650 DNC011650

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 870 0.47 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 870 0.47 Binding ≤ 10μM
Q8CFB8-1-E ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 870 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 870 0.47 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 870 0.47 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 870 0.47 Binding ≤ 1μM
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 870 0.47 Binding ≤ 10μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 870 0.47 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 870 0.47 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) 3.50 7.46 -9.08 1 3 0 46 236.274 1 ↓
Hi High (pH 8-9.5) 3.96 5.61 -52.49 0 3 -1 49 235.266 1 ↓

Analogs

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Popular Name: 2-(3-acetylphenyl)-6,7-dimethoxy-3H-quinazolin-4-one 2-(3-acetylphenyl)-6,7-dimethoxy…

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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) 2.60 6.34 -16.82 1 6 0 81 324.336 4 ↓
Hi High (pH 8-9.5) 3.06 4.54 -61.91 0 6 -1 84 323.328 4 ↓

Analogs

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Popular Name: methyl 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) 3.86 6.85 -12.28 1 6 0 81 346.289 5 ↓
Hi High (pH 8-9.5) 4.32 5.03 -47.3 0 6 -1 84 345.281 5 ↓

Analogs

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Popular Name: methyl 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) 3.30 6.58 -10.2 1 6 0 81 310.309 4 ↓
Hi High (pH 8-9.5) 3.76 4.75 -45.22 0 6 -1 84 309.301 4 ↓

Analogs

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Popular Name: 2-(4-iodophenyl)-3H-quinazolin-4-one 2-(4-iodophenyl)-3H-quinazolin-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) 4.18 7.74 -8.19 1 3 0 46 348.143 1 ↓
Hi High (pH 8-9.5) 4.64 5.91 -46.66 0 3 -1 49 347.135 1 ↓

Analogs

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Popular Name: 2-(4-acetylphenyl)-6,7-dimethoxy-3H-quinazolin-4-one 2-(4-acetylphenyl)-6,7-dimethoxy…

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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 6.35 -14.12 1 6 0 81 324.336 4 ↓
Hi High (pH 8-9.5) 3.08 4.53 -48.86 0 6 -1 84 323.328 4 ↓

Analogs

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Popular Name: methyl 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) 2.89 6.49 -12.5 1 7 0 91 340.335 5 ↓
Hi High (pH 8-9.5) 3.35 4.67 -46.49 0 7 -1 94 339.327 5 ↓

Analogs

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Popular Name: 7-(difluoromethoxy)-2-(3-hydroxyphenyl)-6-methoxy-3H-quinazolin-4-one 7-(difluoromethoxy)-2-(3-hydroxy…

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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) 2.78 3.29 -13.26 2 6 0 84 334.278 4 ↓
Mid Mid (pH 6-8) 3.23 1.47 -52.5 1 6 -1 88 333.27 4 ↓

Analogs

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Popular Name: (2S)-2-[3-(6-methyl-4-oxo-3H-quinazolin-2-yl)phenoxy]propanoic (2S)-2-[3-(6-methyl-4-oxo-3H-qui…

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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) 3.17 8.71 -52.71 1 6 -1 95 323.328 4 ↓
Hi High (pH 8-9.5) 3.62 6.9 -116.07 0 6 -2 98 322.32 4 ↓

Analogs

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Popular Name: (2R)-2-[3-(6-methyl-4-oxo-3H-quinazolin-2-yl)phenoxy]propanoic (2R)-2-[3-(6-methyl-4-oxo-3H-qui…

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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) 3.17 8.72 -52.79 1 6 -1 95 323.328 4 ↓
Hi High (pH 8-9.5) 3.62 6.9 -116.06 0 6 -2 98 322.32 4 ↓

Analogs

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Popular Name: 2-(2,4-dichlorophenyl)-6-fluoro-3H-quinazolin-4-one 2-(2,4-dichlorophenyl)-6-fluoro-…

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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) 3.55 8.15 -8.07 1 3 0 46 309.127 1 ↓
Mid Mid (pH 6-8) 4.01 6.64 -43.77 0 3 -1 49 308.119 1 ↓

Analogs

5814164
5814164

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Popular Name: 2-(3,4,5-trifluorophenyl)-3H-quinazolin-4-one 2-(3,4,5-trifluorophenyl)-3H-qui…

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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) 3.45 6.81 -8.81 1 3 0 46 276.217 1 ↓
Hi High (pH 8-9.5) 3.91 4.99 -41.39 0 3 -1 49 275.209 1 ↓

Analogs

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Popular Name: 2-(2-bromophenyl)-3H-quinazolin-4-one 2-(2-bromophenyl)-3H-quinazolin-…

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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 7.77 -9.9 1 3 0 46 301.143 1 ↓
Hi High (pH 8-9.5) 4.32 6.34 -50.59 0 3 -1 49 300.135 1 ↓

Analogs

5814164
5814164

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Popular Name: 4-Hydroxy-2-(3,5-difluorophenyl)quinazoline 4-Hydroxy-2-(3,5-difluorophenyl)…

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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) 3.36 6.77 -7.91 1 3 0 46 258.227 1 ↓
Hi High (pH 8-9.5) 3.81 4.95 -45.04 0 3 -1 49 257.219 1 ↓

Analogs

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Popular Name: 2-(2-bromophenyl)-6-fluoro-3H-quinazolin-4-one 2-(2-bromophenyl)-6-fluoro-3H-qu…

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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 7.84 -8.92 1 3 0 46 319.133 1 ↓
Mid Mid (pH 6-8) 3.49 6.4 -47.23 0 3 -1 49 318.125 1 ↓

Analogs

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Popular Name: 2-(3,5-difluorophenyl)-6-fluoro-3H-quinazolin-4-one 2-(3,5-difluorophenyl)-6-fluoro-…

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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) 2.52 6.84 -7.5 1 3 0 46 276.217 1 ↓
Mid Mid (pH 6-8) 2.98 5 -41.63 0 3 -1 49 275.209 1 ↓

Parameters Provided:

ring.id = 42599
filter.purchasability = annotated
page.format = targets
page.num = 1

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 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 = 42599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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