< Back to small molecule database

BDBM50532922

E3L059635
Internal ID: BDB059635
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059635/BDB059635.sdf
Basic Properties
Compound ID
E3L059635
Internal ID
BDB059635
Molecular formula
C16H18N6O2
Molecular weight
326.360000
Exact mass
326.149124
XLogP
1.5276
TPSA
101.0000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
BFKOJILIFLJOJG-UHFFFAOYSA-N
SMILES
COCCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
Aliases
BDBM50532922 (preferred) BDBM50532922 (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:BDBM50532922 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532922 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 COCCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059635/BDB059635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059635/BDB059635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059635/BDB059635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059635/BDB059635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059635/BDB059635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532922 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records