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BDBM50646918

E3L065156
Internal ID: BDB065156
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065156/BDB065156.sdf
Basic Properties
Compound ID
E3L065156
Internal ID
BDB065156
Molecular formula
C32H32Cl3FN2O3
Molecular weight
617.976000
Exact mass
616.146254
XLogP
7.4381
TPSA
57.6900
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
Kd unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
MVSCLPPKLQIMRO-UHFFFAOYSA-N
SMILES
CN(C)C1CCN(C(=O)CCC(=O)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
Aliases
BDBM50646918 (preferred) 2-(2-Chloro-4-fluorophenyl)-1,3-bis(4-chlorophenyl)-7-[4-(dimethylamino)piperidin-1-yl]heptane-1,4,7-trione (source_name) BDBM50646918 (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:BDBM50646918 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646918 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646918 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CCN(C(=O)CCC(=O)C(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/BDB065156/BDB065156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065156/BDB065156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065156/BDB065156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065156/BDB065156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065156/BDB065156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646918 Kd 200 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646918 Kd 2500 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1