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BDBM50646920

E3L065158
Internal ID: BDB065158
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065158/BDB065158.sdf
Basic Properties
Compound ID
E3L065158
Internal ID
BDB065158
Molecular formula
C29H24Cl2N6O4
Molecular weight
591.455000
Exact mass
590.123609
XLogP
3.7719
TPSA
123.2100
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 3500.00000000 nM
2 activity record(s) imported
InChIKey
RBPMTSWCNAXIST-IZZNHLLZSA-N
SMILES
O=C1CN(C(=O)N2C(c3ccc4c(c3)NC(=O)CNC4=O)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
Aliases
BDBM50646920 (preferred) 8-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (source_name) BDBM50646920 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646920 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646920 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646920 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378243 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)NC(=O)CNC4=O)=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/BDB065158/BDB065158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065158/BDB065158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065158/BDB065158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065158/BDB065158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065158/BDB065158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646920 Kd 3500 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646920 Kd 4100 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1