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BDBM50626780

E3L063779
Internal ID: BDB063779
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063779/BDB063779.sdf
Basic Properties
Compound ID
E3L063779
Internal ID
BDB063779
Molecular formula
C33H33Cl3FN3O5
Molecular weight
677.000000
Exact mass
675.146982
XLogP
7.6026
TPSA
87.2300
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 4
Activity summary
Ki unknown 730.00000000 nM
2 activity record(s) imported
InChIKey
IHPSXZQBUYPFCW-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
Aliases
BDBM50626780 (preferred) tert-butyl 4-[4-(4-chloro-N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]anilino)-4-oxobutanoyl]piperazine-1-carboxylate (source_name) BDBM50626780 (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:BDBM50626780 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626780 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626780 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172439028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=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/BDB063779/BDB063779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063779/BDB063779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063779/BDB063779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063779/BDB063779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063779/BDB063779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626780 Ki 730 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50626780 Ki 36820 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1