UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-chromen-8-yl]methylBLAHone [7-hydroxy-3-(2-methoxyphenyl)-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) 3.99 11.76 -62.92 2 7 1 86 485.56 4 ↓
Hi High (pH 8-9.5) 3.99 12.34 -40.15 1 7 0 89 484.552 4 ↓
Hi High (pH 8-9.5) 3.99 9.61 -24.28 1 7 0 85 484.552 4 ↓

Analogs

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

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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) 4.89 12.63 -61.02 2 6 1 77 509.504 4 ↓
Hi High (pH 8-9.5) 4.89 11.06 -42.56 0 6 -1 79 507.488 4 ↓
Hi High (pH 8-9.5) 4.89 13.21 -32.23 1 6 0 80 508.496 4 ↓

Analogs

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Popular Name: [3-(4-chlorophenyl)-7-hydroxy-4-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) 4.44 9.89 -17.73 1 6 0 76 474.944 3 ↓
Lo Low (pH 4.5-6) 4.44 12.05 -60.18 2 6 1 77 475.952 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-chlorophenyl)-7-hydroxy-2-methyl-4-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) 4.66 12.89 -62.37 2 6 1 77 489.979 3 ↓
Hi High (pH 8-9.5) 4.66 13.47 -36.82 1 6 0 80 488.971 3 ↓
Hi High (pH 8-9.5) 4.66 10.74 -21.29 1 6 0 76 488.971 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.57 10 -17.68 1 6 0 76 519.395 3 ↓
Lo Low (pH 4.5-6) 4.57 12.15 -60.21 2 6 1 77 520.403 3 ↓

Parameters Provided:

ring.id = 549928
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 = 549928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549928&filter.purchasability=annotated

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