UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]benzo[f]chromen-3-one 1-[[(3,4-dimethoxyphenyl)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) 3.95 10.42 -15.94 0 5 0 52 389.451 6 ↓

Analogs

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Popular Name: 1-[[(2,4-dimethoxyphenyl)methyl-methyl-amino]methyl]benzo[f]chromen-3-one 1-[[(2,4-dimethoxyphenyl)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) 4.34 10.09 -13.98 0 5 0 52 389.451 6 ↓

Analogs

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Popular Name: 1-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzo[f]chromen-3-one 1-[[[(1S)-1-(2,4-difluorophenyl)…

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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) 4.87 11.4 -10.73 1 3 0 42 365.379 4 ↓

Analogs

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Popular Name: 1-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzo[f]chromen-3-one 1-[[[(1R)-1-(2,4-difluorophenyl)…

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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) 4.87 11.49 -10.82 1 3 0 42 365.379 4 ↓

Analogs

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Popular Name: 1-[[benzyl(methyl)amino]methyl]benzo[f]chromen-3-one 1-[[benzyl(methyl)amino]methyl]b…

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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) 4.30 11.21 -11.41 0 3 0 33 329.399 4 ↓

Analogs

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Popular Name: N-methyl-4-[[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]methyl]benzamide N-methyl-4-[[methyl-[(3-oxobenzo…

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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) 3.50 9.46 -18.41 1 5 0 63 386.451 5 ↓
Mid Mid (pH 6-8) 3.50 11.77 -63.42 2 5 1 64 387.459 5 ↓

Parameters Provided:

ring.id = 169350
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 = 169350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169350&filter.purchasability=annotated

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