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BDBM50532925

E3L059638
Internal ID: BDB059638
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059638/BDB059638.sdf
Basic Properties
Compound ID
E3L059638
Internal ID
BDB059638
Molecular formula
C18H16N4O
Molecular weight
304.353000
Exact mass
304.132411
XLogP
3.1881
TPSA
73.9500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
QYRVSHNMBNCPNU-CMDGGOBGSA-N
SMILES
CC(C)c1c(/C=C/c2ccccc2)[nH]c2c(C#N)cnn2c1=O
Aliases
BDBM50532925 (preferred) BDBM50532925 (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:BDBM50532925 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532925 Open - 10.1016/j.bmcl.2016.06.078 PMID: 27406798
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(/C=C/c2ccccc2)[nH]c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059638/BDB059638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059638/BDB059638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059638/BDB059638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059638/BDB059638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059638/BDB059638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532925 IC50 18 nM High DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records