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BDBM50016477

E3L043938
Internal ID: BDB043938
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043938/BDB043938.sdf
Basic Properties
Compound ID
E3L043938
Internal ID
BDB043938
Molecular formula
C23H15ClN2O2
Molecular weight
386.838000
Exact mass
386.082205
XLogP
5.3800
TPSA
62.1200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
WYGDOPWLZDQSDU-YBFXNURJSA-N
SMILES
COc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1
Aliases
BDBM50016477 (preferred) 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile (source_name) BDBM50016477 (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:BDBM50016477 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016477 Open - 10.1016/j.ejmech.2014.05.027 PMID: 24852275
PubChem CID90643714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043938/BDB043938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043938/BDB043938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043938/BDB043938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043938/BDB043938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043938/BDB043938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50016477 Ki 190 nM Moderate DOI: 10.1016/j.ejmech.2014.05.027
PMID: 24852275 		1