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BDBM50626774

E3L063773
Internal ID: BDB063773
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063773/BDB063773.sdf
Basic Properties
Compound ID
E3L063773
Internal ID
BDB063773
Molecular formula
C27H19Cl3FNO4S
Molecular weight
578.876000
Exact mass
577.008440
XLogP
7.6140
TPSA
63.6800
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 650.00000000 nM
2 activity record(s) imported
InChIKey
FKULEFQVZKNARA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
Aliases
BDBM50626774 (preferred) N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide (source_name) BDBM50626774 (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:BDBM50626774 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626774 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626774 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172465834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=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/BDB063773/BDB063773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063773/BDB063773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063773/BDB063773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063773/BDB063773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063773/BDB063773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626774 Ki 650 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50626774 Ki 15570 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1