UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrazin-2-yl]methanamine [3-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.15 3.63 -52.48 3 5 1 66 257.317 2 ↓
Hi High (pH 8-9.5) 1.15 3.3 -8.42 2 5 0 64 256.309 2 ↓

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrazine-2-carboxamidine 3-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 0.35 3.76 -38.02 4 6 1 90 270.316 2 ↓
Mid Mid (pH 6-8) 0.35 4.27 -8.16 3 6 0 88 269.308 2 ↓

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrazine-2-carbothioamide 3-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.76 4.88 -10.77 2 5 0 64 286.36 2 ↓

Analogs

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Popular Name: 4-(3-chloropyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine 4-(3-chloropyrazin-2-yl)-3,5-dih…

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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) 2.53 6 -8.21 0 4 0 38 261.712 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic 3-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.54 6.47 -52.15 0 6 -1 78 270.268 2 ↓

Parameters Provided:

ring.id = 333160
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 = 333160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=333160&filter.purchasability=annotated

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