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BDBM50241617

E3L049492
Internal ID: BDB049492
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049492/BDB049492.sdf
Basic Properties
Compound ID
E3L049492
Internal ID
BDB049492
Molecular formula
C27H31N3O4
Molecular weight
461.562000
Exact mass
461.231456
XLogP
4.2683
TPSA
100.5500
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 3.00000000 nM
4 activity record(s) imported
InChIKey
HZDAQXMGNYLXAY-JWIMYKKASA-N
SMILES
CC(CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1
Aliases
BDBM50241617 (preferred) (2S)-2-(3-phenylbutanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (source_name) BDBM50241617 (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:BDBM50241617 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241617 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241617 Open - 10.1021/acs.jmedchem.7b00912; 10.7270/Q2TF032P PMID: 28921985; 39185935
PubChem CID137633285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049492/BDB049492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049492/BDB049492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049492/BDB049492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049492/BDB049492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049492/BDB049492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241617 IC50 140 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241617 IC50 142 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241617 IC50 3.3 nM Very high DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241617 IC50 3 nM Very high DOI: 10.7270/Q2TF032P
PMID: 39185935 		1