UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(3-cyclohexyl-4,5-dimethyl-2-thioxo-imidazol-1-yl)methyl-methyl-amino]-N-(3-methoxypropyl)acetami 2-[(3-cyclohexyl-4,5-dimethyl-2-…

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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 7.8 -20.69 1 6 0 51 382.574 9 ↓
Mid Mid (pH 6-8) 2.28 9.97 -47.28 2 6 1 53 383.582 9 ↓

Analogs

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Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]imidazole-2-thiol 1-[(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) 2.13 7.96 -15.05 1 2 0 21 210.346 1 ↓

Analogs

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Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]imidazole-2-thiol 1-[(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) 2.13 7.77 -16.67 1 2 0 21 210.346 1 ↓

Analogs

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Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]imidazole-2-thiol 1-[(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) 2.13 8.61 -16.53 1 2 0 21 210.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]imidazole-2-thiol 1-[(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) 2.13 8.4 -16.29 1 2 0 21 210.346 1 ↓

Analogs

42581199
42581199

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Popular Name: 1-(4-propylcyclohexyl)imidazole-2-thiol 1-(4-propylcyclohexyl)imidazole-…

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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) 2.90 9.15 -16.71 1 2 0 21 224.373 3 ↓

Parameters Provided:

ring.id = 188716
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 = 188716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188716&filter.purchasability=annotated

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