UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39308438
39308438
39308440
39308440

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Popular Name: [(3R)-3-methyl-1-piperidyl]-[1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazol-5-yl]methanone [(3R)-3-methyl-1-piperidyl]-[1-m…

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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) 3.41 7.14 -11.17 0 4 0 38 331.363 2 ↓

Analogs

39308438
39308438
39308440
39308440

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Popular Name: [(3S)-3-methyl-1-piperidyl]-[1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazol-5-yl]methanone [(3S)-3-methyl-1-piperidyl]-[1-m…

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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) 3.41 7.08 -11.12 0 4 0 38 331.363 2 ↓

Analogs

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Popular Name: (3R)-1-(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)piperidine-3-carboxylic (3R)-1-(1,3-dimethylthieno[4,5-d…

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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) 1.37 5.74 -54.86 0 6 -1 78 306.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)piperidine-3-carboxylic (3S)-1-(1,3-dimethylthieno[4,5-d…

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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) 1.37 5.74 -54.84 0 6 -1 78 306.367 2 ↓

Analogs

39308434
39308434
39308436
39308436

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Popular Name: 1-(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)piperidine-4-carboxylic 1-(1,3-dimethylthieno[4,5-d]pyra…

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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) 1.37 5.74 -51.44 0 6 -1 78 306.367 2 ↓

Analogs

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Popular Name: [4-hydroxy-4-(hydroxymethyl)-1-piperidyl]-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]met [4-hydroxy-4-(hydroxymethyl)-1-p…

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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) 1.46 0.98 -11.58 2 6 0 79 363.361 3 ↓

Parameters Provided:

ring.id = 74796
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 = 74796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74796&filter.purchasability=annotated

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