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BDBM50241619

E3L049494
Internal ID: BDB049494
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049494/BDB049494.sdf
Basic Properties
Compound ID
E3L049494
Internal ID
BDB049494
Molecular formula
C28H31NO4
Molecular weight
445.559000
Exact mass
445.225308
XLogP
5.1980
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 115.00000000 nM
2 activity record(s) imported
InChIKey
CGEBZHJGMWQTHE-VWLOTQADSA-N
SMILES
CC(C)(C)Oc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1
Aliases
BDBM50241619 (preferred) (2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (source_name) BDBM50241619 (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:BDBM50241619 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241619 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241619 Open - 10.1021/acs.jmedchem.7b00912 PMID: 28921985
PubChem CID137653948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Oc1ccc(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/BDB049494/BDB049494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049494/BDB049494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049494/BDB049494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049494/BDB049494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049494/BDB049494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241619 IC50 115 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241619 IC50 401 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1