UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12404544
12404544
14943592
14943592
529026
529026
5912052
5912052
4099750
4099750

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Popular Name: QA-3982 QA-3982

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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) 0.45 -1.23 -57.2 0 6 -1 83 299.306 3 ↓
Lo Low (pH 4.5-6) 0.45 -1.11 -67.22 1 6 0 84 300.314 3 ↓

Analogs

14943592
14943592
529026
529026
5912052
5912052
4099750
4099750

Draw Identity 99% 90% 80% 70%

Popular Name: QA-3982 QA-3982

Find On: PubMed — Wikipedia — Google

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) 0.45 -1.26 -56.54 0 6 -1 83 299.306 3 ↓
Lo Low (pH 4.5-6) 0.45 -1.15 -69.1 1 6 0 84 300.314 3 ↓

Analogs

3882457
3882457

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Popular Name: MFCD06411479 MFCD06411479

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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) -0.11 -2.01 -60.96 0 6 -1 83 285.279 3 ↓
Lo Low (pH 4.5-6) -0.11 -1.9 -74.99 1 6 0 84 286.287 3 ↓

Parameters Provided:

ring.id = 102547
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 = 102547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102547&filter.purchasability=annotated

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