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BDBM50626758

E3L063757
Internal ID: BDB063757
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063757/BDB063757.sdf
Basic Properties
Compound ID
E3L063757
Internal ID
BDB063757
Molecular formula
C21H15Cl3FNO
Molecular weight
422.714000
Exact mass
421.020325
XLogP
7.1304
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 17360.00000000 nM
1 activity record(s) imported
InChIKey
RAOVTRXMAZMBQP-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)cc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)c1
Aliases
BDBM50626758 (preferred) 2-(3-Chloro-4-fluorophenyl)-2-(3-chloro-5-methylanilino)-1-(4-chlorophenyl)ethanone (source_name) BDBM50626758 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626758 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626758 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172461044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)cc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063757/BDB063757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063757/BDB063757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063757/BDB063757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063757/BDB063757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063757/BDB063757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626758 Ki 17360 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1