UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxami (2S,3aS,7aS)-N-[(1S)-2-cycloprop…

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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) 3.46 6.53 -36.49 3 3 1 46 251.394 4 ↓
Hi High (pH 8-9.5) 3.46 5.27 -8.02 2 3 0 41 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxami (2S,3aS,7aS)-N-[(1R)-2-cycloprop…

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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) 3.46 6.66 -36.83 3 3 1 46 251.394 4 ↓
Hi High (pH 8-9.5) 3.46 5.39 -8.08 2 3 0 41 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxami (2R,3aS,7aS)-N-[(1S)-2-cycloprop…

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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) 3.46 6.5 -34.06 3 3 1 46 251.394 4 ↓
Hi High (pH 8-9.5) 3.46 5.14 -5.86 2 3 0 41 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxami (2R,3aS,7aS)-N-[(1R)-2-cycloprop…

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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) 3.46 6.63 -34.47 3 3 1 46 251.394 4 ↓
Hi High (pH 8-9.5) 3.46 5.26 -5.84 2 3 0 41 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-1-(cyclopropylmethyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-[(1S)-1-(cyclopro…

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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) 4.00 7.14 -36.27 3 3 1 46 265.421 5 ↓
Hi High (pH 8-9.5) 4.00 5.9 -7.09 2 3 0 41 264.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-1-(cyclopropylmethyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-[(1R)-1-(cyclopro…

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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) 4.00 7.24 -36.65 3 3 1 46 265.421 5 ↓
Hi High (pH 8-9.5) 4.00 6.01 -7.06 2 3 0 41 264.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-1-(cyclopropylmethyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-[(1S)-1-(cyclopro…

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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) 4.00 7.12 -33.95 3 3 1 46 265.421 5 ↓
Hi High (pH 8-9.5) 4.00 5.75 -5.07 2 3 0 41 264.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-1-(cyclopropylmethyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-[(1R)-1-(cyclopro…

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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) 4.00 7.24 -34.34 3 3 1 46 265.421 5 ↓
Hi High (pH 8-9.5) 4.00 5.87 -5.08 2 3 0 41 264.413 5 ↓

Parameters Provided:

ring.id = 522504
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 = 522504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=522504&filter.purchasability=annotated

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