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BDBM50287706

E3L051064
Internal ID: BDB051064
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051064/BDB051064.sdf
Basic Properties
Compound ID
E3L051064
Internal ID
BDB051064
Molecular formula
C21H23ClN6O5
Molecular weight
474.905000
Exact mass
474.141846
XLogP
0.6511
TPSA
186.5000
HBA / HBD
5 / 7
Rotatable bonds
10
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 302.00000000 nM
2 activity record(s) imported
InChIKey
XFNZYXKVDFJAFI-INIZCTEOSA-N
SMILES
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1
Aliases
BDBM50287706 (preferred) (3S)-4-[(4-chlorophenyl)methylamino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid (source_name) BDBM50287706 (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:BDBM50287706 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287706 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287706 Open - 10.1021/acs.jmedchem.8b00004 PMID: 29775303
PubChem CID145951878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051064/BDB051064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051064/BDB051064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051064/BDB051064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051064/BDB051064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051064/BDB051064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50287706 IC50 624 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50287706 IC50 302 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1