UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(cyclohexylamino)-2-oxo- 2-[(6aR)-6,6a,7,8,9,11-hexahydro…

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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) 1.99 7.59 -38.82 3 7 1 83 399.515 4 ↓
Hi High (pH 8-9.5) 1.99 5.5 -10.45 2 7 0 82 398.507 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(cyclohexylamino)-2-oxo- 2-[(6aS)-6,6a,7,8,9,11-hexahydro…

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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) 1.99 7.56 -38.89 3 7 1 83 399.515 4 ↓
Hi High (pH 8-9.5) 1.99 5.39 -10.45 2 7 0 82 398.507 4 ↓

Parameters Provided:

ring.id = 172256
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 = 172256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=172256&filter.purchasability=annotated

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