UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

376810
376810
376811
376811

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Popular Name: (1R,6S)-N-(4-bromophenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide (1R,6S)-N-(4-bromophenyl)-6-(pip…

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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) 3.85 9.05 -12.63 1 4 0 49 391.309 3 ↓

Analogs

376810
376810
376811
376811

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-N-(4-bromophenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide (1S,6S)-N-(4-bromophenyl)-6-(pip…

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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) 3.85 9.92 -12.23 1 4 0 49 391.309 3 ↓

Analogs

376810
376810
376811
376811

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-N-(4-bromophenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide (1R,6R)-N-(4-bromophenyl)-6-(pip…

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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) 3.85 10.04 -12.07 1 4 0 49 391.309 3 ↓

Analogs

376810
376810
376811
376811

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-N-(4-bromophenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide (1S,6R)-N-(4-bromophenyl)-6-(pip…

Find On: PubMed — Wikipedia — Google

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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) 3.85 9.15 -9.68 1 4 0 49 391.309 3 ↓

Analogs

17975877
17975877

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Popular Name: methyl 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) 3.21 9.08 -14.95 1 6 0 76 370.449 5 ↓

Analogs

17975877
17975877

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Popular Name: methyl 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) 3.21 9.96 -14.97 1 6 0 76 370.449 5 ↓

Analogs

17975877
17975877

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.21 10.07 -14.8 1 6 0 76 370.449 5 ↓

Analogs

17975877
17975877

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.21 9.18 -12.88 1 6 0 76 370.449 5 ↓

Analogs

84178
84178

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Popular Name: 4-[[(1R,6S)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic 4-[[(1R,6S)-6-(piperidine-1-carb…

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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) 2.95 8.99 -62.57 1 6 -1 90 355.414 4 ↓

Analogs

84178
84178

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,6S)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic 4-[[(1S,6S)-6-(piperidine-1-carb…

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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) 2.95 9.86 -60.68 1 6 -1 90 355.414 4 ↓

Analogs

84178
84178

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,6R)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic 4-[[(1R,6R)-6-(piperidine-1-carb…

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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) 2.95 9.97 -60.45 1 6 -1 90 355.414 4 ↓

Analogs

84178
84178

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,6R)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic 4-[[(1S,6R)-6-(piperidine-1-carb…

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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) 2.95 9.09 -56.49 1 6 -1 90 355.414 4 ↓

Parameters Provided:

ring.id = 6196
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 = 6196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=6196&filter.purchasability=annotated

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