UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-[(2-fluorophenyl)methyl]-6-hydroxy-1,2-benzoxazol-7-yl]methylBLAHone [3-[(2-fluorophenyl)methyl]-6-hy…

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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) 4.26 11.59 -54.82 2 6 1 73 446.502 4 ↓
Hi High (pH 8-9.5) 4.26 12.16 -31.71 1 6 0 76 445.494 4 ↓
Hi High (pH 8-9.5) 4.26 10.01 -49.69 0 6 -1 74 444.486 4 ↓

Analogs

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Popular Name: [6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-7-yl]methylBLAHone [6-hydroxy-3-[(2-methoxyphenyl)m…

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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) 4.16 11.2 -57.48 2 7 1 82 458.538 5 ↓
Hi High (pH 8-9.5) 4.16 11.78 -32.12 1 7 0 85 457.53 5 ↓
Hi High (pH 8-9.5) 4.16 9.65 -50.53 0 7 -1 84 456.522 5 ↓

Analogs

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Popular Name: (3-benzyl-6-hydroxy-1,2-benzoxazol-7-yl)methylBLAHone (3-benzyl-6-hydroxy-1,2-benzoxaz…

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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) 4.15 11.71 -58.13 2 6 1 73 428.512 4 ↓
Hi High (pH 8-9.5) 4.15 12.29 -31.41 1 6 0 76 427.504 4 ↓
Hi High (pH 8-9.5) 4.15 10.14 -49.37 0 6 -1 74 426.496 4 ↓

Analogs

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Popular Name: [3-[(4-chlorophenyl)methyl]-6-hydroxy-1,2-benzoxazol-7-yl]methylBLAHone [3-[(4-chlorophenyl)methyl]-6-hy…

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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) 4.82 9.83 -14.25 1 6 0 72 461.949 4 ↓
Hi High (pH 8-9.5) 4.82 10.59 -55.84 0 6 -1 74 460.941 4 ↓

Parameters Provided:

ring.id = 549918
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 = 549918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549918&filter.purchasability=annotated

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