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BDBM50241620

E3L049495
Internal ID: BDB049495
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049495/BDB049495.sdf
Basic Properties
Compound ID
E3L049495
Internal ID
BDB049495
Molecular formula
C24H24N2O3
Molecular weight
388.467000
Exact mass
388.178693
XLogP
3.6029
TPSA
92.4200
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
GQVXJYYWXOHGHE-QFIPXVFZSA-N
SMILES
Nc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1
Aliases
BDBM50241620 (preferred) (2S)-3-(4-aminophenyl)-2-(3,3-diphenylpropanoylamino)propanoic acid (source_name) BDBM50241620 (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:BDBM50241620 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241620 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241620 Open - 10.1021/acs.jmedchem.7b00912 PMID: 28921985
PubChem CID137640724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049495/BDB049495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049495/BDB049495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049495/BDB049495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049495/BDB049495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049495/BDB049495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241620 IC50 50 nM High DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241620 IC50 207 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1