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BDBM50163388

E3L047124
Internal ID: BDB047124
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047124/BDB047124.sdf
Basic Properties
Compound ID
E3L047124
Internal ID
BDB047124
Molecular formula
C23H19NO3
Molecular weight
357.409000
Exact mass
357.136493
XLogP
4.7769
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 64000.00000000 nM
1 activity record(s) imported
InChIKey
ILGXCSDPVWNLLW-CCEZHUSRSA-N
SMILES
CNc1ccccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)c1=O
Aliases
BDBM50163388 (preferred) 2-(Methylamino)-7-[3-(3-phenoxyphenyl)acryloyl]-2,4,6-cycloheptatrien-1-one (source_name) BDBM50163388 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50163388 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163388 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID5852401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047124/BDB047124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047124/BDB047124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047124/BDB047124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047124/BDB047124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047124/BDB047124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50163388 IC50 64000 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1