UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R)-2-[(2-cyanophenyl)amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(2-cyanophenyl)amino]-1…

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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) 0.14 5.64 -21.43 2 9 0 129 358.354 8 ↓

Analogs

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Popular Name: [(1S)-2-[(2-cyanophenyl)amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(2-cyanophenyl)amino]-1…

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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) 0.14 5.67 -21.63 2 9 0 129 358.354 8 ↓

Analogs

14230266
14230266

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Popular Name: [(1R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[2-chloro-5-(trifluorom…

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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) 1.94 6.85 -18.14 2 8 0 105 435.786 9 ↓

Analogs

14230263
14230263

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[2-chloro-5-(trifluorom…

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) 1.94 6.89 -18.36 2 8 0 105 435.786 9 ↓

Parameters Provided:

ring.id = 95062
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 = 95062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95062&filter.purchasability=annotated

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