UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

58213455
58213455
58213457
58213457
58308044
58308044
58308046
58308046
5937149
5937149

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Popular Name: (2R)-N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2R)-N-cyclohexyl-1-(2-fluorophe…

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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) 2.77 5.96 -16.61 1 5 0 66 354.447 4 ↓

Analogs

58213455
58213455
58213457
58213457
58308044
58308044
58308046
58308046
5937149
5937149

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2S)-N-cyclohexyl-1-(2-fluorophe…

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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) 2.77 5.95 -22.95 1 5 0 66 354.447 4 ↓

Analogs

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Popular Name: (2S)-N-cyclohexyl-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2S)-N-cyclohexyl-1-(4-fluorophe…

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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) 2.82 6.02 -17.84 1 5 0 66 354.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2R)-N-cyclohexyl-1-(4-fluorophe…

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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) 2.82 6.67 -18.07 1 5 0 66 354.447 4 ↓

Analogs

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Popular Name: (2S)-N-cyclohexyl-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide (2S)-N-cyclohexyl-1-[4-(dimethyl…

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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) 1.97 -9.05 -21.74 1 8 0 103 443.591 6 ↓

Analogs

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Popular Name: (2R)-N-cyclohexyl-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide (2R)-N-cyclohexyl-1-[4-(dimethyl…

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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) 1.97 -9.05 -23.77 1 8 0 103 443.591 6 ↓

Analogs

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Popular Name: (2R)-N-cyclohexyl-N-methyl-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide (2R)-N-cyclohexyl-N-methyl-1-(p-…

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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) 3.35 8.29 -20.2 0 5 0 58 364.511 4 ↓

Analogs

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Popular Name: (2S)-N-cyclohexyl-N-methyl-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide (2S)-N-cyclohexyl-N-methyl-1-(p-…

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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) 3.35 8.45 -20.3 0 5 0 58 364.511 4 ↓

Parameters Provided:

ring.id = 51688
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 = 51688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51688&filter.purchasability=annotated

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