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BDBM50287986

E3L051080
Internal ID: BDB051080
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051080/BDB051080.sdf
Basic Properties
Compound ID
E3L051080
Internal ID
BDB051080
Molecular formula
C22H26N6O5
Molecular weight
454.487000
Exact mass
454.196468
XLogP
0.0402
TPSA
186.5000
HBA / HBD
5 / 7
Rotatable bonds
11
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 219.00000000 nM
2 activity record(s) imported
InChIKey
JYJNRUFKUMSRIN-KRWDZBQOSA-N
SMILES
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
Aliases
BDBM50287986 (preferred) (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid (source_name) BDBM50287986 (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:BDBM50287986 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287986 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287986 Open - 10.1021/acs.jmedchem.8b00004 PMID: 29775303
PubChem CID145959048 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)NCCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051080/BDB051080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051080/BDB051080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051080/BDB051080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051080/BDB051080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051080/BDB051080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50287986 IC50 437 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50287986 IC50 219 nM Moderate DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1