UCSF
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Analogs

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Popular Name: 1-(5-nitropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-nitropyrimidin-2-yl)-2,3,4,…

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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) 1.61 8.65 -48.04 2 7 1 91 272.288 2 ↓
Hi High (pH 8-9.5) 1.61 7.39 -6.59 1 7 0 87 271.28 2 ↓

Analogs

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Popular Name: 1-(4-methylpyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-methylpyrimidin-2-yl)-2,3,4…

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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) 1.73 8.58 -42.41 2 4 1 46 241.318 1 ↓
Hi High (pH 8-9.5) 1.73 7.33 -8.5 1 4 0 41 240.31 1 ↓

Analogs

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Popular Name: 1-(4,6-dimethylpyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4,6-dimethylpyrimidin-2-yl)-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) 2.17 9.17 -42.34 2 4 1 46 255.345 1 ↓
Hi High (pH 8-9.5) 2.17 7.92 -8.74 1 4 0 41 254.337 1 ↓
Lo Low (pH 4.5-6) 2.17 9.5 -84.05 3 4 2 47 256.353 1 ↓

Analogs

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Popular Name: 1-pyrimidin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-pyrimidin-2-yl-2,3,4,5-tetrahy…

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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) 1.29 7.97 -42.45 2 4 1 46 227.291 1 ↓
Hi High (pH 8-9.5) 1.29 6.71 -8.19 1 4 0 41 226.283 1 ↓

Analogs

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Popular Name: 1-(4-methoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-methoxypyrimidin-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) 1.68 6.56 -43.56 2 5 1 55 257.317 2 ↓
Hi High (pH 8-9.5) 1.68 5.31 -7.67 1 5 0 50 256.309 2 ↓
Lo Low (pH 4.5-6) 1.68 6.95 -88.92 3 5 2 56 258.325 2 ↓

Parameters Provided:

ring.id = 280806
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 = 280806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=280806&filter.purchasability=annotated

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