UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8926176
8926176
16034150
16034150

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Popular Name: amino-(2-bromophenyl)-methyl-BLAHtricarbonitrile amino-(2-bromophenyl)-methyl-BLA…

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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) 3.03 5.08 -6.99 2 5 0 101 420.314 1 ↓
Lo Low (pH 4.5-6) 3.03 4.89 -48.88 3 5 1 102 421.322 1 ↓
Lo Low (pH 4.5-6) 3.03 7.65 -38.26 3 5 1 102 421.322 1 ↓

Analogs

4730549
4730549

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Popular Name: amino-(3-fluorophenyl)-methyl-BLAHtricarbonitrile amino-(3-fluorophenyl)-methyl-BL…

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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) 2.88 4.84 -13.71 2 5 0 101 359.408 1 ↓
Lo Low (pH 4.5-6) 2.88 4.66 -57.27 3 5 1 102 360.416 1 ↓
Lo Low (pH 4.5-6) 2.88 7.4 -57.04 3 5 1 102 360.416 1 ↓

Parameters Provided:

ring.id = 42782
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 = 42782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42782&filter.purchasability=annotated

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