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BDBM50637899

E3L064719
Internal ID: BDB064719
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB064719/BDB064719.sdf
Basic Properties
Compound ID
E3L064719
Internal ID
BDB064719
Molecular formula
C35H28Cl2N6O4
Molecular weight
667.553000
Exact mass
666.154909
XLogP
5.4981
TPSA
114.4200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
47 / 7
Activity summary
Ki unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
FWVQSVLYFOJBHQ-AJQTZOPKSA-N
SMILES
O=C1CN(C(=O)N2C(c3ccc4c(c3)C(=O)NCC(=O)N4c3ccccc3)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
Aliases
BDBM50637899 (preferred) 7-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-1-phenyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (source_name) BDBM50637899 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637899 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637899 Open - 10.7270/Q2RV0TBG PMID: 38581730
PubChem CID172443161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C(=O)N2C(c3ccc4c(c3)C(=O)NCC(=O)N4c3ccccc3)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064719/BDB064719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064719/BDB064719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064719/BDB064719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064719/BDB064719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064719/BDB064719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50637899 Ki 2.1 nM Very high DOI: 10.7270/Q2RV0TBG
PMID: 38581730 		1