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BDBM50241630

E3L049503
Internal ID: BDB049503
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049503/BDB049503.sdf
Basic Properties
Compound ID
E3L049503
Internal ID
BDB049503
Molecular formula
C38H37N3O4
Molecular weight
599.731000
Exact mass
599.278407
XLogP
6.4992
TPSA
100.5500
HBA / HBD
5 / 3
Rotatable bonds
15
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 4.60000000 nM
2 activity record(s) imported
InChIKey
VLPPPMQAGUVSRL-UMSFTDKQSA-N
SMILES
O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
Aliases
BDBM50241630 (preferred) (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-(3,3,3-triphenylpropanoylamino)propanoic acid (source_name) BDBM50241630 (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:BDBM50241630 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241630 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241630 Open - 10.1021/acs.jmedchem.7b00912 PMID: 28921985
PubChem CID137633155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049503/BDB049503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049503/BDB049503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049503/BDB049503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049503/BDB049503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049503/BDB049503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241630 IC50 94 nM High DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241630 IC50 4.6 nM Very high DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1