UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K45582470-001-02-6 BRD-K45582470-001-02-6

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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) 5.13 9.49 -62.18 2 8 0 102 612.601 9 ↓
Mid Mid (pH 6-8) 5.13 9.28 -50.61 1 8 -1 101 611.593 9 ↓
Lo Low (pH 4.5-6) 5.13 9.62 -58.16 3 8 1 100 613.609 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K91415158-001-01-3 BRD-K91415158-001-01-3

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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) 3.85 9.83 -58.19 2 8 0 102 543.711 9 ↓
Hi High (pH 8-9.5) 3.85 9.73 -52.54 1 8 -1 101 542.703 9 ↓
Lo Low (pH 4.5-6) 3.85 10.38 -52.87 3 8 1 100 544.719 9 ↓

Parameters Provided:

ring.id = 473592
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 = 473592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=473592&filter.purchasability=annotated

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