UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41510740
41510740

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Popular Name: 7-[[benzyl(methyl)amino]methyl]-3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-ol 7-[[benzyl(methyl)amino]methyl]-…

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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) 5.14 11.04 -42.62 2 4 1 51 377.439 6 ↓
Hi High (pH 8-9.5) 5.14 9.47 -46.64 0 4 -1 52 375.423 6 ↓
Hi High (pH 8-9.5) 5.14 11.8 -25.76 1 4 0 54 376.431 6 ↓

Analogs

41510752
41510752

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Popular Name: 7-[[benzyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol 7-[[benzyl(methyl)amino]methyl]-…

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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) 5.03 10.71 -41.55 2 5 1 60 389.475 7 ↓
Hi High (pH 8-9.5) 5.03 11.27 -24.47 1 5 0 63 388.467 7 ↓
Hi High (pH 8-9.5) 5.03 8.91 -45.43 0 5 -1 62 387.459 7 ↓

Analogs

41510760
41510760

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Popular Name: 3-benzyl-7-[[benzyl(methyl)amino]methyl]-1,2-benzoxazol-6-ol 3-benzyl-7-[[benzyl(methyl)amino…

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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) 5.02 11.35 -40.34 2 4 1 51 359.449 6 ↓
Hi High (pH 8-9.5) 5.02 9.56 -42.86 0 4 -1 52 357.433 6 ↓
Hi High (pH 8-9.5) 5.02 11.91 -22.78 1 4 0 54 358.441 6 ↓

Analogs

41510764
41510764

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Popular Name: 7-[[benzyl(methyl)amino]methyl]-3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-ol 7-[[benzyl(methyl)amino]methyl]-…

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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) 5.70 11.87 -41.34 2 4 1 51 393.894 6 ↓
Hi High (pH 8-9.5) 5.70 10.08 -42.26 0 4 -1 52 391.878 6 ↓
Hi High (pH 8-9.5) 5.70 12.44 -22.76 1 4 0 54 392.886 6 ↓

Parameters Provided:

ring.id = 538391
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 = 538391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538391&filter.purchasability=annotated

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