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BDBM50626784

E3L063783
Internal ID: BDB063783
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063783/BDB063783.sdf
Basic Properties
Compound ID
E3L063783
Internal ID
BDB063783
Molecular formula
C28H17Cl3FNO4
Molecular weight
556.804000
Exact mass
555.020719
XLogP
7.7551
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
DILNOVPXGAIPHO-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
Aliases
BDBM50626784 (preferred) 4-[[1-(2-Chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]-(4-chlorophenyl)carbamoyl]benzoic acid (source_name) BDBM50626784 (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:BDBM50626784 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626784 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626784 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172452328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063783/BDB063783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063783/BDB063783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063783/BDB063783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063783/BDB063783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063783/BDB063783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626784 Ki 320 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50626784 Ki 4220 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1