UCSF
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Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1-isopropylpyrazol-3-yl)meth…

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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) 2.24 7.92 -44.93 2 4 1 38 271.388 3 ↓
Hi High (pH 8-9.5) 2.24 6.67 -7.82 1 4 0 33 270.38 3 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.74 8.55 -44.81 2 4 1 38 285.415 4 ↓
Hi High (pH 8-9.5) 2.74 7.3 -7.7 1 4 0 33 284.407 4 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.74 8.53 -44.84 2 4 1 38 285.415 4 ↓
Hi High (pH 8-9.5) 2.74 7.28 -7.66 1 4 0 33 284.407 4 ↓

Parameters Provided:

ring.id = 513200
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 = 513200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513200&filter.purchasability=annotated

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