UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-(4-chlorophenyl)-7-hydroxy-2-oxo-chromen-8-yl]methylBLAHone [3-(4-chlorophenyl)-7-hydroxy-2-…

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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) 4.63 11.01 -16.3 1 6 0 76 474.944 3 ↓
Lo Low (pH 4.5-6) 4.63 13.14 -46.2 2 6 1 77 475.952 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxo-chromen-8-yl]methylBLAHone [3-(4-chlorophenyl)-7-hydroxy-4-…

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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) 5.01 13.85 -62.88 2 6 1 77 489.979 3 ↓
Hi High (pH 8-9.5) 5.01 14.43 -32.54 1 6 0 80 488.971 3 ↓
Hi High (pH 8-9.5) 5.01 11.71 -31.73 1 6 0 76 488.971 3 ↓

Analogs

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Popular Name: [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxo-chromen-8-yl]methylBLAHone [3-(3,4-dimethoxyphenyl)-7-hydro…

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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) 3.98 12.55 -67.2 2 8 1 95 515.586 5 ↓
Hi High (pH 8-9.5) 3.98 13.13 -36.87 1 8 0 98 514.578 5 ↓
Hi High (pH 8-9.5) 3.98 10.41 -36.23 1 8 0 94 514.578 5 ↓

Analogs

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Popular Name: [3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxo-chromen-8-yl]methylBLAHone [3-(2,5-dimethoxyphenyl)-7-hydro…

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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) 4.00 11.56 -62.71 2 8 1 95 501.559 5 ↓
Hi High (pH 8-9.5) 4.00 9.41 -33.42 1 8 0 94 500.551 5 ↓
Hi High (pH 8-9.5) 4.00 12.14 -35.51 1 8 0 98 500.551 5 ↓

Parameters Provided:

ring.id = 549922
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 = 549922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549922&filter.purchasability=annotated

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