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BDBM50241627

E3L049500
Internal ID: BDB049500
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049500/BDB049500.sdf
Basic Properties
Compound ID
E3L049500
Internal ID
BDB049500
Molecular formula
C31H29NO4
Molecular weight
479.576000
Exact mass
479.209658
XLogP
5.0172
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
YNZYXAGVJDCNTE-NDEPHWFRSA-N
SMILES
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Aliases
BDBM50241627 (preferred) methyl (2S)-3-(4-hydroxyphenyl)-2-(3,3,3-triphenylpropanoylamino)propanoate (source_name) BDBM50241627 (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:BDBM50241627 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241627 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241627 Open - 10.1021/acs.jmedchem.7b00912 PMID: 28921985
PubChem CID137656534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049500/BDB049500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049500/BDB049500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049500/BDB049500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049500/BDB049500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049500/BDB049500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241627 IC50 35 nM High DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241627 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1