UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-2-carbonitrile 4-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 2.03 6.39 -53.49 2 4 1 57 251.313 1 ↓

Analogs

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Popular Name: N-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-2-carboxamide N-methyl-4-(2,3,4,5-tetrahydro-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) 1.47 4.89 -102.35 4 5 2 63 284.363 2 ↓
Mid Mid (pH 6-8) 1.47 4.41 -52.67 3 5 1 62 283.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-2-carboxamide 4-(2,3,4,5-tetrahydro-1,4-benzod…

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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 2.93 -52.33 4 5 1 76 269.328 2 ↓
Mid Mid (pH 6-8) 1.10 3.41 -102.48 5 5 2 77 270.336 2 ↓

Analogs

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

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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) 1.82 6.56 -90.56 3 3 2 34 227.311 1 ↓
Hi High (pH 8-9.5) 1.82 5.27 -31.33 2 3 1 29 226.303 1 ↓
Hi High (pH 8-9.5) 1.82 6.09 -45.86 2 3 1 33 226.303 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-nitro-4-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-nitro-4-pyridyl)-2,3,4,5-te…

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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) 1.92 7.32 -55.3 2 6 1 79 271.3 2 ↓
Lo Low (pH 4.5-6) 1.92 7.79 -110.69 3 6 2 80 272.308 2 ↓

Parameters Provided:

ring.id = 280807
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 = 280807 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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