UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-[2-(cyclopropylam…

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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) 2.21 4.8 -41.77 3 5 1 66 280.392 4 ↓
Hi High (pH 8-9.5) 2.21 3.68 -14.7 2 5 0 61 279.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-[2-(cyclopropylam…

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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) 2.21 4.69 -36.73 3 5 1 66 280.392 4 ↓
Hi High (pH 8-9.5) 2.21 3.58 -12.83 2 5 0 61 279.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aR,7aS)-N-[2-(cyclopropylam…

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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) 2.21 4.64 -40.52 3 5 1 66 280.392 4 ↓
Hi High (pH 8-9.5) 2.21 3.47 -15.1 2 5 0 61 279.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aR,7aS)-N-[2-(cyclopropylam…

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) 2.21 4.59 -38.15 3 5 1 66 280.392 4 ↓
Hi High (pH 8-9.5) 2.21 3.42 -13.23 2 5 0 61 279.384 4 ↓

Parameters Provided:

ring.id = 65240
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 = 65240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65240&filter.purchasability=annotated

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