UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4211922
4211922

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Popular Name: 2,3-Dihydro-6-amino-2-(2-chloroethyl)-4H-1,3-benzoxazin-4-one; 2-(beta-Chloroethyl)-2,3-dihydro-4-oxo-6-amino-1,3-benzoxazine; 2H-1,3-Benzoxazin-4(3H)-one, 6-amino-2-(2-chloroethyl)-; 4H-1,3-Benzoxazin-4-one, 2,3-dihydro-6-amino-2-(2-chloroethyl)-; 4H-1,3 2,3-Dihydro-6-amino-2-(2-chloroe…

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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) 1.45 -4.5 -10.37 3 4 0 64 226.663 2 ↓

Analogs

2041009
2041009

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Popular Name: INN INN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8500 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 8500 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) 2.40 -2.43 -9.91 1 3 0 38 211.648 2 ↓

Analogs

1869524
1869524
4213787
4213787
5573063
5573063

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Popular Name: W-2395 W-2395

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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 4.2 -12.65 0 4 0 39 239.658 0 ↓

Analogs

2011672
2011672

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Popular Name: USAN) USAN)

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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) 2.51 3.39 -12.72 0 4 0 39 225.631 0 ↓

Analogs

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Popular Name: 1'-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one 1'-(1-methyl-9H-pyrido[3,4-b]ind…

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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) 4.17 7.85 -14.63 2 7 0 87 426.476 1 ↓
Mid Mid (pH 6-8) 4.17 7.9 -37.95 3 7 1 89 427.484 1 ↓

Analogs

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Popular Name: 1'-[(1R)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-pip 1'-[(1R)-1-methyl-2,3,4,9-tetrah…

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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) 3.59 5.38 -15.92 3 7 0 86 430.508 1 ↓

Analogs

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Popular Name: 1'-[(1S)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-pip 1'-[(1S)-1-methyl-2,3,4,9-tetrah…

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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) 3.59 6.49 -13.26 3 7 0 86 430.508 1 ↓

Analogs

3959452
3959452

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Popular Name: 7-methoxyspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one 7-methoxyspiro[3H-1,3-benzoxazin…

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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) 3.54 3.76 -7.88 1 4 0 48 247.294 1 ↓

Analogs

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Popular Name: (2S)-5-bromo-6-(4-bromophenyl)-2-phenyl-3-(N-phenylanilino)-2H-1,3-oxazin-4-one (2S)-5-bromo-6-(4-bromophenyl)-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) 7.59 1.62 -11.03 0 4 0 32 576.288 5 ↓

Analogs

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Popular Name: (2R)-5-bromo-6-(4-bromophenyl)-2-phenyl-3-(N-phenylanilino)-2H-1,3-oxazin-4-one (2R)-5-bromo-6-(4-bromophenyl)-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) 7.59 16.32 -10.48 0 4 0 33 576.288 5 ↓

Analogs

14242468
14242468

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Popular Name: 4-[(2R)-6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]benzoic 4-[(2R)-6-chloro-4-oxo-2,3-dihyd…

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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) 3.68 4.8 -52.27 1 5 -1 78 302.693 2 ↓

Analogs

14242467
14242467

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Popular Name: 4-[(2S)-6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]benzoic 4-[(2S)-6-chloro-4-oxo-2,3-dihyd…

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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) 3.68 4.27 -55.4 1 5 -1 78 302.693 2 ↓

Analogs

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Popular Name: (2S)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-2-heptyl-6,7-dimethoxy-2H-1,3-benzoxazi (2S)-3-[3-[2-(3,4-dimethoxypheny…

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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) 6.13 14.38 -56.62 1 8 1 71 543.725 17 ↓

Analogs

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Popular Name: (2R)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-2-heptyl-6,7-dimethoxy-2H-1,3-benzoxazi (2R)-3-[3-[2-(3,4-dimethoxypheny…

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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) 6.13 13.98 -57.06 1 8 1 71 543.725 17 ↓

Analogs

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Popular Name: 2,2-Dimethyl-7-nitro-2H-benzo[e][1,3]oxazin-4(3H)-one 2,2-Dimethyl-7-nitro-2H-benzo[e]…

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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) 2.28 2.77 -7.75 1 6 0 84 222.2 1 ↓

Analogs

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Popular Name: (6bS)-8-acetyl-2-benzyl-6,9-dihydroxy-3,3,6b-trimethyl-benzofuro[2,3-f][1,3]benzoxazine-1,7-dione (6bS)-8-acetyl-2-benzyl-6,9-dihy…

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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) 2.82 9.47 -53.15 1 8 -1 116 460.462 3 ↓
Hi High (pH 8-9.5) 2.82 10.36 -112.55 0 8 -2 119 459.454 3 ↓
Lo Low (pH 4.5-6) 2.24 8.46 -18.11 1 8 0 110 461.47 3 ↓

Parameters Provided:

ring.id = 22
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 = 22 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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