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BDBM50533313

E3L059689
Internal ID: BDB059689
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059689/BDB059689.sdf
Basic Properties
Compound ID
E3L059689
Internal ID
BDB059689
Molecular formula
C8H6N4O
Molecular weight
174.163000
Exact mass
174.054161
XLogP
0.2027
TPSA
73.9500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 649.00000000 nM
2 activity record(s) imported
InChIKey
VPHCXZSGPYIITA-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n2ncc(C#N)c2[nH]1
Aliases
BDBM50533313 (preferred) BDBM50533313 (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:BDBM50533313 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533313 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 Cc1cc(=O)n2ncc(C#N)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059689/BDB059689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059689/BDB059689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059689/BDB059689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059689/BDB059689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059689/BDB059689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533313 IC50 649 nM Moderate DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records