UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44830121
44830121
59570748
59570748

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Popular Name: (2-Methyl-4,5-dihydrobenzo[b]imidazo[4,5-d]azepin-6(1H)-yl)(4-nitrophenyl)methanone (2-Methyl-4,5-dihydrobenzo[b]imi…

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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) 3.01 10.22 -39.19 2 7 1 96 349.37 2 ↓
Mid Mid (pH 6-8) 3.01 9.8 -12.89 1 7 0 95 348.362 2 ↓

Analogs

44830118
44830118

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Popular Name: (4-Aminophenyl)(2-methyl-4,5-dihydrobenzo[b]imidazo[4,5-d]azepin-6(1H)-yl)methanone (4-Aminophenyl)(2-methyl-4,5-dih…

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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) 2.13 7.37 -35.88 4 5 1 76 319.388 1 ↓
Mid Mid (pH 6-8) 2.13 6.95 -15.17 3 5 0 75 318.38 1 ↓

Parameters Provided:

ring.id = 12962
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 = 12962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12962&filter.purchasability=annotated

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