UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37817641
37817641
37817642
37817642
37817643
37817643
37817644
37817644
36135343
36135343

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-cyclopentyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-cyclopentyl-N-met…

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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) 3.64 6.99 -36.9 2 3 1 37 251.394 2 ↓

Analogs

35766333
35766333
35766335
35766335
35766338
35766338
35766339
35766339

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-cyclopentyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-cyclopentyl-N-met…

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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) 3.64 6.89 -33.47 2 3 1 37 251.394 2 ↓

Analogs

36135343
36135343
36135344
36135344

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-cyclopentyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-cyclopentyl-N-met…

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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) 3.64 6.82 -35.97 2 3 1 37 251.394 2 ↓

Analogs

36135343
36135343
36135344
36135344

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-cyclopentyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-cyclopentyl-N-met…

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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) 3.64 6.79 -35.44 2 3 1 37 251.394 2 ↓

Analogs

19504413
19504413
19504412
19504412
19504411
19504411

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-allyl-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-allyl-N-cyclopent…

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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) 4.28 8.21 -35.51 2 3 1 37 277.432 4 ↓

Analogs

19504413
19504413
19504412
19504412
19504411
19504411

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-allyl-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-allyl-N-cyclopent…

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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) 4.28 8.24 -33.08 2 3 1 37 277.432 4 ↓

Analogs

19504413
19504413
19504412
19504412
19504411
19504411

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-allyl-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-allyl-N-cyclopent…

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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) 4.28 8.04 -34.52 2 3 1 37 277.432 4 ↓

Analogs

19504413
19504413
19504412
19504412
19504411
19504411

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-allyl-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-allyl-N-cyclopent…

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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) 4.28 8.15 -35.22 2 3 1 37 277.432 4 ↓

Parameters Provided:

ring.id = 144689
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 = 144689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144689&filter.purchasability=annotated

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