UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[[(1S)-1-cyclohexylethyl]sulfamoyl]piperidine-2-carboxylic (2R)-1-[[(1S)-1-cyclohexylethyl]…

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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) 0.78 5.74 -52.11 1 6 -1 90 317.431 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-1-cyclohexylethyl]sulfamoyl]piperidine-2-carboxylic (2R)-1-[[(1R)-1-cyclohexylethyl]…

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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) 0.78 6.04 -51.23 1 6 -1 90 317.431 5 ↓

Analogs

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Popular Name: 1-[[(1S)-1-cyclohexylethyl]sulfamoyl]piperidine-4-carboxylic 1-[[(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) 2.11 5.13 -51.64 1 6 -1 90 317.431 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.11 5.05 -51.63 1 6 -1 90 317.431 5 ↓

Analogs

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Popular Name: (3S)-1-[[(1S)-1-cyclohexylethyl]sulfamoyl]piperidine-3-carboxylic (3S)-1-[[(1S)-1-cyclohexylethyl]…

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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) 2.11 4.84 -48.37 1 6 -1 90 317.431 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1R)-1-cyclohexylethyl]sulfamoyl]piperidine-3-carboxylic (3S)-1-[[(1R)-1-cyclohexylethyl]…

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) 2.11 4.76 -48.79 1 6 -1 90 317.431 5 ↓

Analogs

37462547
37462547
37462545
37462545
20257746
20257746
20257745
20257745
37462550
37462550

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclohexylmethyl(methyl)sulfamoyl]piperidine-2-carboxylic (2R)-1-[cyclohexylmethyl(methyl)…

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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) 0.70 6.78 -52.62 0 6 -1 81 317.431 5 ↓

Analogs

45629738
45629738
45629740
45629740
20257724
20257724
37462422
37462422
37462424
37462424

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclohexylmethyl(methyl)sulfamoyl]piperidine-4-carboxylic 1-[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) 2.03 6.25 -52.84 0 6 -1 81 317.431 5 ↓

Analogs

4670192
4670192
4670193
4670193
4670194
4670194

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[cyclohexylmethyl(methyl)sulfamoyl]piperidine-3-carboxylic (3S)-1-[cyclohexylmethyl(methyl)…

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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) 2.03 6.15 -48.57 0 6 -1 81 317.431 5 ↓

Parameters Provided:

ring.id = 221431
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 = 221431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221431&filter.purchasability=annotated

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