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BDBM50646919

E3L065157
Internal ID: BDB065157
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065157/BDB065157.sdf
Basic Properties
Compound ID
E3L065157
Internal ID
BDB065157
Molecular formula
C29H26Cl3FN2O3
Molecular weight
575.895000
Exact mass
574.099304
XLogP
6.3173
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
IWVXRMNLZOPZCL-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)N1CCNCC1)C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
Aliases
BDBM50646919 (preferred) 2-(2-Chloro-4-fluorophenyl)-1,3-bis(4-chlorophenyl)-7-piperazin-1-ylheptane-1,4,7-trione (source_name) BDBM50646919 (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:BDBM50646919 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646919 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646919 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)N1CCNCC1)C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065157/BDB065157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065157/BDB065157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065157/BDB065157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065157/BDB065157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065157/BDB065157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646919 Kd 300 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646919 Kd 3500 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1