< Back to small molecule database

BDBM50646923

E3L065161
Internal ID: BDB065161
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB065161/BDB065161.sdf
Basic Properties
Compound ID
E3L065161
Internal ID
BDB065161
Molecular formula
C30H29BrClFN4O4
Molecular weight
643.941000
Exact mass
642.104473
XLogP
6.1340
TPSA
83.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
HYPWYUYQMBEAQR-WUFINQPMSA-N
SMILES
COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
Aliases
BDBM50646923 (preferred) 4-[(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (source_name) BDBM50646923 (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:BDBM50646923 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646923 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID122606275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065161/BDB065161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065161/BDB065161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065161/BDB065161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065161/BDB065161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065161/BDB065161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646923 Kd 600 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1