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BDBM43457

E3L002250
Internal ID: BDB002250
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002250/BDB002250.sdf
Basic Properties
Compound ID
E3L002250
Internal ID
BDB002250
Molecular formula
C16H11N3O3
Molecular weight
293.282000
Exact mass
293.080041
XLogP
3.2981
TPSA
78.0300
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 1680.00000000 nM
3 activity record(s) imported
InChIKey
VYEZXHFIAHYAAP-CMDGGOBGSA-N
SMILES
O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21
Aliases
BDBM43457 (preferred) (E)-1-(benzimidazol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (source_name) BDBM43457 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43457 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43457 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5757382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002250/BDB002250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002250/BDB002250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002250/BDB002250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002250/BDB002250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002250/BDB002250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43457 EC50 1680 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43457 EC50 2260 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43457 EC50 1720 nM Low DOI: 10.7270/Q2KW5DG0 1