UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-6-methyl-pyridine-3-carbonitrile 2-(2,3-dimethyl-4-oxo-5,6,8,9-te…

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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) 0.81 8.51 -15.17 0 6 0 75 309.373 1 ↓

Analogs

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Popular Name: 5-chloro-6-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)pyridine-3-carboxylic 5-chloro-6-(2,3-dimethyl-4-oxo-5…

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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) 1.23 8.53 -50.84 0 7 -1 91 347.782 2 ↓
Lo Low (pH 4.5-6) 1.23 9 -40.05 1 7 0 92 348.79 2 ↓

Analogs

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Popular Name: 2-[2-(dimethylamino)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl]-N-methyl-pyridine-4-car 2-[2-(dimethylamino)-4-oxo-5,6,8…

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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) 1.00 6.49 -17.39 2 8 0 94 342.403 3 ↓
Lo Low (pH 4.5-6) 1.00 6.82 -44.41 3 8 1 95 343.411 3 ↓

Parameters Provided:

ring.id = 415745
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 = 415745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=415745&filter.purchasability=annotated

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