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BDBM50532931

E3L059644
Internal ID: BDB059644
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059644/BDB059644.sdf
Basic Properties
Compound ID
E3L059644
Internal ID
BDB059644
Molecular formula
C15H16N6O
Molecular weight
296.334000
Exact mass
296.138559
XLogP
1.9011
TPSA
91.7700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
VXYPFSFTSMSILI-UHFFFAOYSA-N
SMILES
CCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
Aliases
BDBM50532931 (preferred) BDBM50532931 (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:BDBM50532931 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532931 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 CCn1cc(-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/BDB059644/BDB059644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059644/BDB059644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059644/BDB059644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059644/BDB059644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059644/BDB059644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532931 IC50 11 nM High DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records