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BDBM50533309

E3L059685
Internal ID: BDB059685
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059685/BDB059685.sdf
Basic Properties
Compound ID
E3L059685
Internal ID
BDB059685
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
2.1237
TPSA
73.9500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
VYSUYNIKTSZIEG-UHFFFAOYSA-N
SMILES
CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
Aliases
BDBM50533309 (preferred) BDBM50533309 (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:BDBM50533309 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533309 Open - 10.1016/j.bmcl.2016.07.026 PMID: 27476424
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059685/BDB059685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059685/BDB059685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059685/BDB059685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059685/BDB059685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059685/BDB059685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533309 IC50 15 nM High DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records