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Mdmx/mdm2-IN-2

E3L063780
Internal ID: BDB063780
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063780/BDB063780.sdf
Basic Properties
Compound ID
E3L063780
Internal ID
BDB063780
Molecular formula
C28H25Cl3FN3O3
Molecular weight
576.883000
Exact mass
575.094553
XLogP
5.9551
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
POLUTPKUGFNVJI-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
Aliases
BDBM50626781 (preferred) Mdmx/mdm2-IN-2 (source_name) BDBM50626781 (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:BDBM50626781 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626781 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626781 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID168355523 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)N1CCNCC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063780/BDB063780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063780/BDB063780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063780/BDB063780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063780/BDB063780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063780/BDB063780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626781 Ki 230 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50626781 Ki 2450 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1