UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9056412
9056412

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Popular Name: N-(2-anilino-2-oxo-ethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-thieno[2,3-c]pyrazole-5-carboxamid N-(2-anilino-2-oxo-ethyl)-1-[(4-…

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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) 4.28 10.61 -19.95 1 6 0 67 436.512 6 ↓

Analogs

31546532
31546532

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Popular Name: N-[2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl]-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-thieno[4,5-d]p N-[2-[(2,6-dimethylphenyl)amino]…

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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) 4.15 12.27 -19.36 1 6 0 67 464.566 6 ↓

Analogs

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Popular Name: 2-[[2-[[1-[(2-chlorophenyl)methyl]-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]-methyl-amino]acetyl]am 2-[[2-[[1-[(2-chlorophenyl)methy…

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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) 4.79 11 -62.04 1 8 -1 107 495.968 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[1-[(4-fluorophenyl)methyl]-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]-methyl-amino]acetyl]am 2-[[2-[[1-[(4-fluorophenyl)methy…

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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) 4.33 10.6 -61.64 1 8 -1 107 479.513 7 ↓

Parameters Provided:

ring.id = 16319
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 = 16319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16319&filter.purchasability=annotated

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