UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017776
35017776

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Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-fluorophenyl)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) 4.10 11.12 -9.29 1 4 0 49 486.284 3 ↓

Analogs

35017774
35017774

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Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-fluorophenyl)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) 4.10 11.33 -9.37 1 4 0 49 486.284 3 ↓

Analogs

35017780
35017780

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Popular Name: (3R)-4-[(4-chlorophenyl)methyl]-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-chlorophenyl)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) 3.56 10.48 -9.2 1 4 0 49 376.843 3 ↓

Analogs

35017778
35017778

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Popular Name: (3S)-4-[(4-chlorophenyl)methyl]-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-chlorophenyl)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) 3.56 10.68 -9.56 1 4 0 49 376.843 3 ↓

Analogs

35017784
35017784

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Popular Name: ethyl ethyl

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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 14.49 -15.92 0 6 0 67 462.933 7 ↓

Analogs

35017782
35017782

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Popular Name: ethyl ethyl

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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 14.11 -9.83 0 6 0 67 462.933 7 ↓

Analogs

35017788
35017788
44032250
44032250

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Popular Name: (3R)-4-[(4-chlorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-chlorophenyl)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) 4.61 11.57 -8.71 1 4 0 49 502.739 3 ↓

Analogs

35017786
35017786

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Popular Name: (3S)-4-[(4-chlorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-chlorophenyl)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) 4.61 11.79 -8.82 1 4 0 49 502.739 3 ↓

Parameters Provided:

ring.id = 15127
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 = 15127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15127&filter.purchasability=annotated

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