UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20893027
20893027
21524999
21524999
21525002
21525002

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Popular Name: (4S)-3-methyl-1-(p-tolyl)-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-3-methyl-1-(p-tolyl)-4-(2-t…

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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) 3.40 10.09 -9.06 1 4 0 47 355.488 2 ↓

Analogs

21524999
21524999
21525002
21525002
20893024
20893024

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Popular Name: (4R)-3-methyl-1-(p-tolyl)-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-3-methyl-1-(p-tolyl)-4-(2-t…

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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) 3.40 10.02 -9.33 1 4 0 47 355.488 2 ↓

Analogs

20893033
20893033

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Popular Name: (4R)-1-(2-chlorophenyl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(2-chlorophenyl)-3-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) 3.79 10.12 -10.07 1 4 0 47 375.906 2 ↓

Analogs

20893030
20893030

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Popular Name: (4S)-1-(2-chlorophenyl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(2-chlorophenyl)-3-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) 3.79 10.11 -10.07 1 4 0 47 375.906 2 ↓

Analogs

20893038
20893038

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Popular Name: (4R)-1-(4-fluorophenyl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-3-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) 3.11 9.56 -8.59 1 4 0 47 359.451 2 ↓

Analogs

20893036
20893036

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Popular Name: (4S)-1-(4-fluorophenyl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-3-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) 3.11 9.59 -8.39 1 4 0 47 359.451 2 ↓

Parameters Provided:

ring.id = 77837
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 = 77837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77837&filter.purchasability=annotated

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