UCSF

ZINC40564948

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 9th, 2010 29 Yes

Popular Name: (3R)-7-chloro-1-methyl-3-[[4-(p-tolyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (3R)-7-chloro-1-methyl-3-[[4-(p-…

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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) 5.06 10.87 -11.72 1 4 0 49 404.897 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 6900 0.25 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3600 0.26 Functional ≤ 10μM
Z80415 Z80415 Ramos (Burkitts Lymhoma B-cells) 6900 0.25 Functional ≤ 10μM

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