UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-bromo-2-pyridyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (5-bromo-2-pyridyl)-(2,3,4,5-tet…

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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) 2.25 7.35 -42.53 2 4 1 50 333.209 1 ↓
Hi High (pH 8-9.5) 2.25 6.09 -6.23 1 4 0 45 332.201 1 ↓

Analogs

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Popular Name: (3-methyl-2-pyridyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (3-methyl-2-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) 2.06 6.25 -44.29 2 4 1 50 268.34 1 ↓
Hi High (pH 8-9.5) 2.06 5 -11.08 1 4 0 45 267.332 1 ↓

Analogs

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Popular Name: (3-hydroxy-2-pyridyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (3-hydroxy-2-pyridyl)-(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) 1.39 5.28 -43.73 3 5 1 70 270.312 1 ↓
Hi High (pH 8-9.5) 1.39 5.03 -54.95 1 5 -1 68 268.296 1 ↓
Hi High (pH 8-9.5) 1.39 2.85 -30.11 2 5 0 70 269.304 1 ↓

Analogs

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

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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) 1.27 6.76 -42.79 2 4 1 50 254.313 1 ↓
Hi High (pH 8-9.5) 1.27 5.49 -8.9 1 4 0 45 253.305 1 ↓

Analogs

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Popular Name: (6-methyl-2-pyridyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (6-methyl-2-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) 1.33 7.24 -42.74 2 4 1 50 268.34 1 ↓
Hi High (pH 8-9.5) 1.33 5.99 -9 1 4 0 45 267.332 1 ↓

Parameters Provided:

ring.id = 280446
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 = 280446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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