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BDBM43396

E3L002189
Internal ID: BDB002189
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002189/BDB002189.sdf
Basic Properties
Compound ID
E3L002189
Internal ID
BDB002189
Molecular formula
C12H12N4O
Molecular weight
228.255000
Exact mass
228.101111
XLogP
1.7650
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
EC50 unknown 1090.00000000 nM
3 activity record(s) imported
InChIKey
PYAVLKPKMQHZNE-UHFFFAOYSA-N
SMILES
Cc1nnc(NC(=O)C=Cc2ccccc2)[nH]1
Aliases
BDBM43396 (preferred) N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (source_name) BDBM43396 (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:BDBM43396 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43396 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID946303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(NC(=O)C=Cc2ccccc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002189/BDB002189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002189/BDB002189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002189/BDB002189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002189/BDB002189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002189/BDB002189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43396 EC50 15223600 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43396 EC50 1090 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43396 EC50 3660 nM Low DOI: 10.7270/Q2G73C3D 1