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Analogs

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Popular Name: 2-(3,5-dimethylpyrazol-1-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone 2-(3,5-dimethylpyrazol-1-yl)-1-(…

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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) 1.25 6.83 -53.21 2 5 1 55 285.371 2 ↓
Hi High (pH 8-9.5) 1.25 5.58 -12.22 1 5 0 50 284.363 2 ↓

Analogs

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Popular Name: (2S)-2-pyrazol-1-yl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one (2S)-2-pyrazol-1-yl-1-(2,3,4,5-t…

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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) 1.17 5.84 -52.78 2 5 1 55 271.344 2 ↓
Hi High (pH 8-9.5) 1.17 4.59 -11.06 1 5 0 50 270.336 2 ↓

Analogs

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Popular Name: (2R)-2-pyrazol-1-yl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one (2R)-2-pyrazol-1-yl-1-(2,3,4,5-t…

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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) 1.17 6.04 -59.34 2 5 1 55 271.344 2 ↓
Hi High (pH 8-9.5) 1.17 4.75 -13.35 1 5 0 50 270.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-pyrazol-1-yl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone 2-pyrazol-1-yl-1-(2,3,4,5-tetrah…

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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) 0.81 5.79 -48.74 2 5 1 55 257.317 2 ↓
Hi High (pH 8-9.5) 0.81 4.54 -13.06 1 5 0 50 256.309 2 ↓

Parameters Provided:

ring.id = 280459
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 = 280459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=280459&filter.purchasability=annotated

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