UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11998118
11998118
14980901
14980901
14980902
14980902

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Popular Name: 3-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-6-methyl-chromen-4-one 3-[[(2R)-2-ethyl-7-methoxy-3,5-d…

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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) 4.14 2.32 -41.65 1 5 1 53 380.464 4 ↓

Analogs

14980901
14980901
14980902
14980902
11998114
11998114

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-6-methyl-chromen-4-one 3-[[(2S)-2-ethyl-7-methoxy-3,5-d…

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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) 4.14 2.62 -41.81 1 5 1 53 380.464 4 ↓

Analogs

11999724
11999724

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Popular Name: 6-methyl-3-[[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]chromen-4-one 6-methyl-3-[[(2R)-2-methyl-3,5-d…

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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) 3.61 2.54 -40.39 1 4 1 44 336.411 2 ↓

Analogs

11999722
11999722

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Popular Name: 6-methyl-3-[[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]chromen-4-one 6-methyl-3-[[(2S)-2-methyl-3,5-d…

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Activity (Go SEA)

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) 3.61 2.44 -40.02 1 4 1 44 336.411 2 ↓

Parameters Provided:

ring.id = 68766
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 = 68766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68766&filter.purchasability=annotated

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