UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]carbamoyl-(4-chlorophenyl)carbamoyl]-4-ch N-[[(3aS,7aR)-3a,4,5,6,7,7a-hexa…

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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) 4.30 11.37 -64.36 2 8 -1 109 473.34 4 ↓
Mid Mid (pH 6-8) 4.67 12.79 -21.94 3 8 0 103 474.348 2 ↓
Mid Mid (pH 6-8) 4.67 11.67 -51.21 2 8 -1 105 473.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]carbamoyl-(4-chlorophenyl)carbamoyl]-4-ch N-[[(3aS,7aS)-3a,4,5,6,7,7a-hexa…

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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) 4.30 11.21 -63.58 2 8 -1 109 473.34 4 ↓
Mid Mid (pH 6-8) 4.67 12.33 -20.48 3 8 0 103 474.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]carbamoyl-(4-chlorophenyl)carbamoyl]-4-ch N-[[(3aR,7aR)-3a,4,5,6,7,7a-hexa…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.30 11.15 -63.41 2 8 -1 109 473.34 4 ↓
Mid Mid (pH 6-8) 4.67 12.4 -20.73 3 8 0 103 474.348 2 ↓

Parameters Provided:

ring.id = 112331
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 = 112331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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