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BDBM50626778

E3L063777
Internal ID: BDB063777
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063777/BDB063777.sdf
Basic Properties
Compound ID
E3L063777
Internal ID
BDB063777
Molecular formula
C30H29Cl3FN3O4
Molecular weight
620.936000
Exact mass
619.120768
XLogP
5.6598
TPSA
81.1600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
ZHYYRUGADOQDEY-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1
Aliases
BDBM50626778 (preferred) N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanamide (source_name) BDBM50626778 (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:BDBM50626778 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626778 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626778 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172458124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063777/BDB063777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063777/BDB063777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063777/BDB063777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063777/BDB063777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063777/BDB063777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626778 Ki 480 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50626778 Ki 11590 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1