UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45629686
45629686
45629688
45629688

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Popular Name: 4-(cyclohexylmethylsulfamoyl)-1-ethyl-pyrrole-2-carboxylic 4-(cyclohexylmethylsulfamoyl)-1-…

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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) 2.39 5.66 -51.68 1 6 -1 91 313.399 6 ↓

Analogs

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Popular Name: 4-[[(1S)-1-cyclohexylethyl]sulfamoyl]-1-methyl-pyrrole-2-carboxylic 4-[[(1S)-1-cyclohexylethyl]sulfa…

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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) 2.35 5.17 -51.16 1 6 -1 91 313.399 5 ↓

Analogs

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Popular Name: 4-[[(1R)-1-cyclohexylethyl]sulfamoyl]-1-methyl-pyrrole-2-carboxylic 4-[[(1R)-1-cyclohexylethyl]sulfa…

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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) 2.35 5.2 -51.17 1 6 -1 91 313.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-cyclohexylethyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[[(1S)-1-cyclohexylethyl]sulfa…

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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) 2.28 3.54 -50.06 2 6 -1 102 299.372 5 ↓

Analogs

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Popular Name: 4-[[(1R)-1-cyclohexylethyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[[(1R)-1-cyclohexylethyl]sulfa…

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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) 2.28 3.57 -50.1 2 6 -1 102 299.372 5 ↓

Analogs

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Popular Name: 4-[[(1S)-1-cyclohexylpropyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[[(1S)-1-cyclohexylpropyl]sulf…

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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 4.51 -51.91 2 6 -1 102 313.399 6 ↓

Analogs

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Popular Name: 4-[[(1R)-1-cyclohexylpropyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[[(1R)-1-cyclohexylpropyl]sulf…

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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 4.6 -50.24 2 6 -1 102 313.399 6 ↓

Analogs

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Popular Name: 4-[allyl(cyclohexylmethyl)sulfamoyl]-1-methyl-pyrrole-2-carboxamide 4-[allyl(cyclohexylmethyl)sulfam…

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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) 2.15 3.95 -12.45 2 6 0 85 339.461 7 ↓

Analogs

37173068
37173068
37173069
37173069
36169151
36169151
36169150
36169150
22158325
22158325

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Popular Name: 4-[cyclohexylmethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic 4-[cyclohexylmethyl(methyl)sulfa…

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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) 2.19 5.22 -50.84 1 6 -1 93 299.372 5 ↓

Analogs

37418462
37418462
37251685
37251685
34653228
34653228
22158592
22158592

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Popular Name: 1-methyl-4-[[(1S,2R)-2-methylcyclohexyl]methylsulfamoyl]pyrrole-2-carboxylic 1-methyl-4-[[(1S,2R)-2-methylcyc…

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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) 2.26 5.01 -50.91 1 6 -1 91 313.399 5 ↓

Analogs

37418462
37418462
37251685
37251685
34653228
34653228
22158592
22158592

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[[(1S,2S)-2-methylcyclohexyl]methylsulfamoyl]pyrrole-2-carboxylic 1-methyl-4-[[(1S,2S)-2-methylcyc…

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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) 2.26 5.24 -50.95 1 6 -1 91 313.399 5 ↓

Analogs

37418462
37418462
37251685
37251685
34653228
34653228
22158592
22158592

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfamoyl]pyrrole-2-carboxylic 1-methyl-4-[[(1R,2R)-2-methylcyc…

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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) 2.26 5.25 -50.97 1 6 -1 91 313.399 5 ↓

Analogs

37418462
37418462
37251685
37251685
34653228
34653228
22158592
22158592

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[[(1R,2S)-2-methylcyclohexyl]methylsulfamoyl]pyrrole-2-carboxylic 1-methyl-4-[[(1R,2S)-2-methylcyc…

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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) 2.26 5.02 -51 1 6 -1 91 313.399 5 ↓

Parameters Provided:

ring.id = 113402
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 = 113402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=113402&filter.purchasability=annotated

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