UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.42 9.47 -50.82 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.15 -12.24 0 4 0 41 298.386 1 ↓

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.42 9.47 -48.89 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.16 -12.07 0 4 0 41 298.386 1 ↓

Parameters Provided:

ring.id = 22746
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 = 22746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22746&filter.purchasability=annotated

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