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BDBM50533304

E3L059680
Internal ID: BDB059680
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059680/BDB059680.sdf
Basic Properties
Compound ID
E3L059680
Internal ID
BDB059680
Molecular formula
C9H9N5O
Molecular weight
203.205000
Exact mass
203.080710
XLogP
0.0910
TPSA
75.9800
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 25000.00000000 nM
2 activity record(s) imported
InChIKey
PASADWWTGMQVLA-UHFFFAOYSA-N
SMILES
CCn1c(C)nc2c(C#N)cnn2c1=O
Aliases
BDBM50533304 (preferred) 3-Ethyl-2-methyl-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (source_name) BDBM50533304 (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:BDBM50533304 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533304 Open - 10.1016/j.bmcl.2016.07.026 PMID: 27476424
PubChem CID90418518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(C)nc2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059680/BDB059680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059680/BDB059680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059680/BDB059680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059680/BDB059680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059680/BDB059680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533304 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records