UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(4-pyridylmethylamino)-2-quinolyl]acetic 2-[4-(4-pyridylmethylamino)-2-qu…

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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) 2.02 7.45 -36.59 2 5 0 79 293.326 5 ↓
Lo Low (pH 4.5-6) 2.02 7.9 -73.81 3 5 1 80 294.334 5 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-(4-pyridylmethylamino)quinoline-3-carbonitrile 2-methylsulfanyl-4-(4-pyridylmet…

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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) 2.76 6.92 -9.09 1 4 0 62 306.394 4 ↓
Lo Low (pH 4.5-6) 2.76 7.38 -42.9 2 4 1 63 307.402 4 ↓

Parameters Provided:

ring.id = 532456
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 = 532456 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=532456&filter.purchasability=annotated

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