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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[2-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[2-(4-fluoropheny…

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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) 3.96 6.99 -46.68 3 3 1 46 291.39 4 ↓
Hi High (pH 8-9.5) 3.96 5.91 -14.09 2 3 0 41 290.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[2-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[2-(4-fluoropheny…

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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) 3.96 7.06 -44.19 3 3 1 46 291.39 4 ↓
Hi High (pH 8-9.5) 3.96 5.78 -10.46 2 3 0 41 290.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[2-(4-fluoropheny…

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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) 3.96 6.87 -45.09 3 3 1 46 291.39 4 ↓
Hi High (pH 8-9.5) 3.96 5.66 -13.63 2 3 0 41 290.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[2-(4-fluoropheny…

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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) 3.96 6.85 -44.86 3 3 1 46 291.39 4 ↓
Hi High (pH 8-9.5) 3.96 5.56 -10.97 2 3 0 41 290.382 4 ↓

Analogs

19509261
19509261
19509263
19509263

Draw Identity 99% 90% 80% 70%

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

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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) 4.04 8.98 -38.7 2 3 1 37 287.427 4 ↓

Analogs

19509261
19509261
19509263
19509263

Draw Identity 99% 90% 80% 70%

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

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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) 4.04 8.87 -35.45 2 3 1 37 287.427 4 ↓

Analogs

19509261
19509261
19509263
19509263

Draw Identity 99% 90% 80% 70%

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

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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) 4.04 8.82 -37.9 2 3 1 37 287.427 4 ↓

Analogs

19509261
19509261
19509263
19509263

Draw Identity 99% 90% 80% 70%

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

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) 4.04 8.78 -37.4 2 3 1 37 287.427 4 ↓

Parameters Provided:

ring.id = 47953
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 = 47953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47953&filter.purchasability=annotated

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