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BDBM50533310

E3L059686
Internal ID: BDB059686
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059686/BDB059686.sdf
Basic Properties
Compound ID
E3L059686
Internal ID
BDB059686
Molecular formula
C12H13N5O2
Molecular weight
259.269000
Exact mass
259.106925
XLogP
0.2064
TPSA
103.0500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 712.00000000 nM
2 activity record(s) imported
InChIKey
XMVUYJDJSPCYKV-UHFFFAOYSA-N
SMILES
CCNC(=O)c1[nH]c2c(C#N)cnn2c(=O)c1CC
Aliases
BDBM50533310 (preferred) BDBM50533310 (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:BDBM50533310 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533310 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 CCNC(=O)c1[nH]c2c(C#N)cnn2c(=O)c1CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059686/BDB059686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059686/BDB059686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059686/BDB059686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059686/BDB059686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059686/BDB059686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533310 IC50 712 nM Moderate DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records