UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-3-chloro-benzothiophene-2-carboxamide N-[2-(4-butylphenyl)-6-methyl-be…

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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) 7.55 14.2 -18.1 1 5 0 60 475.017 6 ↓

Analogs

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Popular Name: 3-chloro-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]benzothiophene-2-carboxamide 3-chloro-N-[2-(4-diethylaminophe…

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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) 6.54 13.67 -52.18 2 6 0 64 491.04 6 ↓
Mid Mid (pH 6-8) 6.54 13.56 -17.17 1 6 0 63 490.032 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]-3-chloro-benzothiophene-2-carboxamide N-[2-(4-butylphenyl)-6-chloro-be…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 7.78 14.01 -13.06 1 5 0 60 495.435 6 ↓

Parameters Provided:

ring.id = 112629
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 = 112629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=112629&filter.purchasability=annotated

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