UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-1-propyl-4,5,6,7-tetrahydro (5R)-5-(2-methyl-4-oxo-5,6,8,9-t…

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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) 1.59 9.01 -83.94 2 8 0 108 385.468 4 ↓
Hi High (pH 8-9.5) 1.59 6.98 -72.03 1 8 -1 107 384.46 4 ↓
Mid Mid (pH 6-8) 2.05 6.88 -118.84 1 8 -1 111 384.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-1-propyl-4,5,6,7-tetrahydro (5S)-5-(2-methyl-4-oxo-5,6,8,9-t…

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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) 1.59 8.84 -86.49 2 8 0 108 385.468 4 ↓
Hi High (pH 8-9.5) 1.59 7 -73.34 1 8 -1 107 384.46 4 ↓
Mid Mid (pH 6-8) 2.05 6.88 -120.84 1 8 -1 111 384.46 4 ↓

Parameters Provided:

ring.id = 606812
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 = 606812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=606812&filter.purchasability=annotated

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