UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 10-bromo-3-(propylsulfanyl)-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 10-bromo-3-(propylsulfanyl)-6-(3…

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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) 4.96 -4.89 -7.45 1 5 0 59 435.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-bromo-3-(propylsulfanyl)-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 10-bromo-3-(propylsulfanyl)-6-(3…

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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) 4.96 -4.92 -7.45 1 5 0 59 435.372 4 ↓

Analogs

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Popular Name: 7-acetyl-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-(3-thienyl)-6,7-dihyd…

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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 -1.4 -12.28 0 6 0 68 412.54 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-(3-thienyl)-6,7-dihyd…

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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 -1.44 -12.06 0 6 0 68 412.54 5 ↓

Parameters Provided:

ring.id = 231138
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 = 231138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=231138&filter.purchasability=annotated

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