UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39508426
39508426

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Popular Name: methyl 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) 3.53 2.26 -41.43 2 6 1 73 404.437 6 ↓
Lo Low (pH 4.5-6) 3.53 2.33 -83.84 3 6 2 74 405.445 6 ↓

Analogs

11661194
11661194

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Popular Name: methyl 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) 3.41 9.08 -18.43 0 6 0 63 401.894 6 ↓

Analogs

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Popular Name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(2-pyridylmethylcarbamoyl)pyrrolidine-2-carboxylic (2S,4S,5R)-1,2-dimethyl-5-phenyl…

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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) -0.54 8.4 -45.13 2 6 0 87 353.422 5 ↓
Hi High (pH 8-9.5) -0.54 6.88 -62.93 1 6 -1 85 352.414 5 ↓
Lo Low (pH 4.5-6) -0.54 8.84 -84.91 3 6 1 88 354.43 5 ↓

Analogs

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Popular Name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2-pyridylmethylcarbamoyl)pyrrolidine-2-carboxylic (2S,4S,5R)-5-(4-chlorophenyl)-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 8.95 -46.67 2 6 0 87 387.867 5 ↓
Mid Mid (pH 6-8) 0.14 7.4 -60.88 1 6 -1 85 386.859 5 ↓
Lo Low (pH 4.5-6) 0.14 9.36 -86.43 3 6 1 88 388.875 5 ↓

Parameters Provided:

ring.id = 49097
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 = 49097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49097&filter.purchasability=annotated

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