UCSF

ZINC26997442

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 30 Yes

Popular Name: (3R)-7-chloro-3-[(3,4-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (3R)-7-chloro-3-[(3,4-dimethylph…

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Download: MOL2 SDF SMILES Flexibase

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) 4.88 9.35 -10.35 1 4 0 53 418.924 3 ↓
Hi High (pH 8-9.5) 4.88 10.25 -49.15 0 4 -1 56 417.916 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80415-1-O Ramos (Burkitts Lymhoma B-cells) (cluster #1 Of 1), Other Other 7000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80415 Z80415 Ramos (Burkitts Lymhoma B-cells) 7000 0.24 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )