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BDBM50016476

E3L043937
Internal ID: BDB043937
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043937/BDB043937.sdf
Basic Properties
Compound ID
E3L043937
Internal ID
BDB043937
Molecular formula
C23H15FN2O2
Molecular weight
370.383000
Exact mass
370.111756
XLogP
4.8657
TPSA
62.1200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
AJEDPQQOLAMBGS-UFFVCSGVSA-N
SMILES
COc1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)c(-c2ccc(C#N)cc2)c1
Aliases
BDBM50016476 (preferred) 4-[2-[(E)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methoxyphenyl]benzonitrile (source_name) BDBM50016476 (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:BDBM50016476 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016476 Open - 10.1016/j.ejmech.2014.05.027 PMID: 24852275
PubChem CID90643713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)c(-c2ccc(C#N)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043937/BDB043937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043937/BDB043937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043937/BDB043937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043937/BDB043937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043937/BDB043937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50016476 Ki 140 nM Moderate DOI: 10.1016/j.ejmech.2014.05.027
PMID: 24852275 		1