UCSF
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Analogs

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Popular Name: 7-(3,6-dimethylpyrazin-2-yl)-4-pent-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3,6-dimethylpyrazin-2-yl)-4-p…

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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) 2.95 5.16 -9.89 1 5 0 58 337.423 2 ↓
Lo Low (pH 4.5-6) 2.95 7.26 -41.7 2 5 1 60 338.431 2 ↓

Analogs

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Popular Name: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol 7-(3,6-dimethylpyrazin-2-yl)-2,3…

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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) 1.23 2.14 -52.39 3 5 1 72 272.328 1 ↓
Hi High (pH 8-9.5) 1.23 0.87 -9.59 2 5 0 67 271.32 1 ↓

Analogs

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Popular Name: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic 2-[7-(3,6-dimethylpyrazin-2-yl)-…

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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) -0.19 5.02 -37.2 2 7 0 100 329.356 3 ↓
Hi High (pH 8-9.5) -0.19 3.02 -48.19 1 7 -1 99 328.348 3 ↓

Analogs

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Popular Name: (2S)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2S)-2-[7-(3,6-dimethylpyrazin-2…

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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) 1.10 1.47 -46.05 4 7 1 103 343.407 3 ↓
Mid Mid (pH 6-8) 1.10 -0.53 -15.3 3 7 0 102 342.399 3 ↓

Analogs

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Popular Name: (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2R)-2-[7-(3,6-dimethylpyrazin-2…

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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) 1.10 1.59 -46.61 4 7 1 103 343.407 3 ↓
Mid Mid (pH 6-8) 1.10 -0.31 -15.95 3 7 0 102 342.399 3 ↓

Analogs

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Popular Name: (2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino) (2S)-1-[7-(3,6-dimethylpyrazin-2…

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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) 2.01 4.75 -47.69 3 7 1 92 385.488 5 ↓
Hi High (pH 8-9.5) 2.01 3.64 -14.13 2 7 0 88 384.48 5 ↓

Parameters Provided:

ring.id = 530528
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 = 530528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=530528&filter.purchasability=annotated

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