UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 2-(2-amino-3-cyano-4-{4-nitrophenyl}-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate methyl 2-(2-amino-3-cyano-4-{4-n…

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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) 2.83 11.66 -38.13 1 6 1 46 334.488 5 ↓
Mid Mid (pH 6-8) 2.83 11.89 -78.05 2 6 2 47 335.496 5 ↓

Analogs

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Popular Name: 5-{2-nitrophenyl}-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one 5-{2-nitrophenyl}-2,2-dimethyl-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) 2.83 11.2 -40.2 1 6 1 46 334.488 5 ↓
Mid Mid (pH 6-8) 2.83 11.44 -76.05 2 6 2 47 335.496 5 ↓

Parameters Provided:

ring.id = 421538
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 = 421538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=421538&filter.purchasability=annotated

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