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BDBM581338

E3L028747
Internal ID: BDB028747
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028747/BDB028747.sdf
Basic Properties
Compound ID
E3L028747
Internal ID
BDB028747
Molecular formula
C23H26Cl2N2O3
Molecular weight
449.378000
Exact mass
448.132048
XLogP
5.2727
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 400.00000000 nM
4 activity record(s) imported
InChIKey
IJZISDKGLIDRSW-SFTDATJTSA-N
SMILES
CC(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
Aliases
BDBM581338 (preferred) 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581338 (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:BDBM581338 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581338 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028747/BDB028747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028747/BDB028747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028747/BDB028747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028747/BDB028747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028747/BDB028747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581338 Kd 400 nM Moderate DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581338 Kd 400 nM Moderate DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581338 Ki 1500 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581338 Ki 1500 nM Low DOI: 10.7270/Q2JM2FG6 1