UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-aminophenyl)-N-cyclopropyl-N-(3-pyridylmethyl)acetamide 2-(2-aminophenyl)-N-cyclopropyl-…

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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) 1.43 6.85 -9.3 2 4 0 59 281.359 5 ↓
Lo Low (pH 4.5-6) 1.43 7.31 -39.01 3 4 1 60 282.367 5 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-cyclopropyl-N-(3-pyridylmethyl)acetamide 2-(3-aminophenyl)-N-cyclopropyl-…

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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) 1.05 6.76 -9.68 2 4 0 59 281.359 5 ↓
Lo Low (pH 4.5-6) 1.05 7.22 -39.62 3 4 1 60 282.367 5 ↓

Analogs

36771408
36771408
36771409
36771409

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Popular Name: (2S)-2-chloro-N-cyclopropyl-2-phenyl-N-(3-pyridylmethyl)acetamide (2S)-2-chloro-N-cyclopropyl-2-ph…

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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) 2.38 9.26 -10.62 0 3 0 33 300.789 5 ↓
Lo Low (pH 4.5-6) 2.38 9.72 -47.21 1 3 1 34 301.797 5 ↓

Analogs

36771408
36771408
36771409
36771409

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Popular Name: (2R)-2-chloro-N-cyclopropyl-2-phenyl-N-(3-pyridylmethyl)acetamide (2R)-2-chloro-N-cyclopropyl-2-ph…

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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) 2.38 9.37 -11.09 0 3 0 33 300.789 5 ↓
Lo Low (pH 4.5-6) 2.38 9.84 -44.07 1 3 1 34 301.797 5 ↓

Parameters Provided:

ring.id = 16588
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 = 16588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16588&filter.purchasability=annotated

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