UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 1.72 2.95 -10.7 1 7 0 79 319.427 5 ↓

Analogs

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Popular Name: (2S,6R)-N-cyclohexyl-N,2,6-trimethyl-piperazine-1-sulfonamide (2S,6R)-N-cyclohexyl-N,2,6-trime…

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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) 1.58 3.83 -49.31 2 5 1 57 290.453 3 ↓
Mid Mid (pH 6-8) 1.58 2.47 -6.56 1 5 0 53 289.445 3 ↓

Analogs

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Popular Name: (2S,6S)-N-cyclohexyl-N,2,6-trimethyl-piperazine-1-sulfonamide (2S,6S)-N-cyclohexyl-N,2,6-trime…

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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) 1.58 3.59 -48.42 2 5 1 57 290.453 3 ↓
Mid Mid (pH 6-8) 1.58 2.29 -7.81 1 5 0 53 289.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-N-cyclohexyl-N,2,6-trimethyl-piperazine-1-sulfonamide (2R,6R)-N-cyclohexyl-N,2,6-trime…

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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) 1.58 3.67 -48.39 2 5 1 57 290.453 3 ↓
Mid Mid (pH 6-8) 1.58 2.38 -7.93 1 5 0 53 289.445 3 ↓

Analogs

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Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]piperazine-1-sulfonamide N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 0.93 2.02 -53.88 3 5 1 66 276.426 3 ↓
Mid Mid (pH 6-8) 0.93 1.05 -7.64 2 5 0 61 275.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]piperazine-1-sulfonamide N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 0.93 1.81 -54.17 3 5 1 66 276.426 3 ↓
Mid Mid (pH 6-8) 0.93 0.58 -7.49 2 5 0 61 275.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]piperazine-1-sulfonamide N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 0.93 1.87 -53.93 3 5 1 66 276.426 3 ↓
Mid Mid (pH 6-8) 0.93 0.88 -7.49 2 5 0 61 275.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]piperazine-1-sulfonamide N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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) 0.93 1.64 -53.92 3 5 1 66 276.426 3 ↓
Mid Mid (pH 6-8) 0.93 0.65 -7.55 2 5 0 61 275.418 3 ↓

Analogs

40860533
40860533
42582690
42582690

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Popular Name: N-(4-propylcyclohexyl)piperazine-1-sulfonamide N-(4-propylcyclohexyl)piperazine…

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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) 1.70 2.81 -54.34 3 5 1 66 290.453 5 ↓
Mid Mid (pH 6-8) 1.70 1.6 -7.49 2 5 0 61 289.445 5 ↓

Parameters Provided:

ring.id = 123011
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 = 123011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123011&filter.purchasability=annotated

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