UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(1R,2S)-2-methylcyclohexyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3R)-N-[(1R,2S)-2-methylcyclohex…

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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) 3.27 9.81 -10.55 1 4 0 49 328.456 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3R)-N-[(1S,2S)-2-methylcyclohex…

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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) 3.27 9.41 -11 1 4 0 49 328.456 4 ↓

Analogs

34916410
34916410
220455
220455

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Popular Name: (3R)-N-(4-tert-butylcyclohexyl)-1-[(3-chloro-4-fluoro-phenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-N-(4-tert-butylcyclohexyl)-…

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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) 4.44 10.44 -10.57 1 4 0 49 408.945 5 ↓

Analogs

34916410
34916410
220455
220455

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-tert-butylcyclohexyl)-1-[(3-chloro-4-fluoro-phenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-N-(4-tert-butylcyclohexyl)-…

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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) 4.44 10.44 -11.93 1 4 0 49 408.945 5 ↓

Analogs

48325165
48325165
4814449
4814449
4814450
4814450

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Popular Name: (3R)-N-(4-tert-butylcyclohexyl)-1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-N-(4-tert-butylcyclohexyl)-…

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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) 4.35 10.82 -10.32 1 4 0 49 390.955 5 ↓

Analogs

48325165
48325165
4814449
4814449
4814450
4814450

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-tert-butylcyclohexyl)-1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-N-(4-tert-butylcyclohexyl)-…

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) 4.35 10.82 -11.32 1 4 0 49 390.955 5 ↓

Parameters Provided:

ring.id = 189908
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 = 189908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189908&filter.purchasability=annotated

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