UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20284525
20284525

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Popular Name: (2R,3aR,7aR)-1-(pyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(pyridine-3-carbo…

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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) 0.25 6.7 -48.21 0 5 -1 73 273.312 2 ↓

Analogs

20284525
20284525

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Popular Name: (2R,3aS,7aR)-1-(pyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aS,7aR)-1-(pyridine-3-carbo…

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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) 0.25 6.72 -49.24 0 5 -1 73 273.312 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aR)-1-(6-chloropyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(6-chloropyridine…

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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) 1.26 7.11 -44.89 0 5 -1 73 307.757 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(6-chloropyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(6-chloropyridine…

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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) 1.26 7.35 -47.42 0 5 -1 73 307.757 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aR)-1-(6-chloropyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aS,7aR)-1-(6-chloropyridine…

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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) 1.26 7.13 -45.81 0 5 -1 73 307.757 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-1-(6-chloropyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aS,7aS)-1-(6-chloropyridine…

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) 1.26 7.26 -46.47 0 5 -1 73 307.757 2 ↓

Parameters Provided:

ring.id = 119763
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 = 119763 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=119763&filter.purchasability=annotated

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