UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-indolin-1-yl-methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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) 3.93 8.18 -44.64 2 3 1 37 271.384 1 ↓
Hi High (pH 8-9.5) 3.93 7.09 -13.44 1 3 0 32 270.376 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-indolin-1-yl-methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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) 3.93 8.16 -40.29 2 3 1 37 271.384 1 ↓
Hi High (pH 8-9.5) 3.93 6.93 -9.03 1 3 0 32 270.376 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-indolin-1-yl-methanone [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.93 8.11 -42.46 2 3 1 37 271.384 1 ↓
Hi High (pH 8-9.5) 3.93 6.88 -12.81 1 3 0 32 270.376 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-indolin-1-yl-methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.93 8.07 -42.11 2 3 1 37 271.384 1 ↓
Hi High (pH 8-9.5) 3.93 6.79 -9.7 1 3 0 32 270.376 1 ↓

Parameters Provided:

ring.id = 46591
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 = 46591 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46591&filter.purchasability=annotated

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