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BDBM50287687

E3L051061
Internal ID: BDB051061
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051061/BDB051061.sdf
Basic Properties
Compound ID
E3L051061
Internal ID
BDB051061
Molecular formula
C22H26N6O6
Molecular weight
470.486000
Exact mass
470.191383
XLogP
0.0063
TPSA
195.7300
HBA / HBD
6 / 7
Rotatable bonds
11
Heavy atoms / rings
34 / 2
Activity summary
IC50 unknown 720.00000000 nM
2 activity record(s) imported
InChIKey
MIFZAPHWMCAHQZ-KRWDZBQOSA-N
SMILES
COc1ccc(CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC(=N)N)c2)cc1
Aliases
BDBM50287687 (preferred) (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid (source_name) BDBM50287687 (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:BDBM50287687 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287687 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287687 Open - 10.1021/acs.jmedchem.8b00004 PMID: 29775303
PubChem CID145956802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC(=N)N)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051061/BDB051061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051061/BDB051061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051061/BDB051061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051061/BDB051061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051061/BDB051061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50287687 IC50 720 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50287687 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1