UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K09052256-001-01-6 BRD-K09052256-001-01-6

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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) 3.69 9.02 -67.93 2 8 0 102 558.528 8 ↓
Mid Mid (pH 6-8) 3.69 8.84 -65.8 3 8 1 100 559.536 8 ↓
Mid Mid (pH 6-8) 3.69 6.6 -56.19 1 8 -1 101 557.52 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K30059576-001-01-7 BRD-K30059576-001-01-7

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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) 4.71 11.73 -58.57 3 7 1 83 604.612 11 ↓
Mid Mid (pH 6-8) 4.71 9.76 -12.8 2 7 0 82 603.604 11 ↓

Parameters Provided:

ring.id = 473773
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 = 473773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=473773&filter.purchasability=annotated

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