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2-(2h-1,2,3-Triazol-4-Yl)pyridine-4-Carboxylic Acid

E3L057881
Internal ID: BDB057881
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057881/BDB057881.sdf
Basic Properties
Compound ID
E3L057881
Internal ID
BDB057881
Molecular formula
C8H6N4O2
Molecular weight
190.162000
Exact mass
190.049075
XLogP
0.5649
TPSA
91.7600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 12589.00000000 nM
1 activity record(s) imported
InChIKey
XGBRXPYFGYDEMS-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2c[nH]nn2)c1
Aliases
BDBM50498662 (preferred) 2-(2h-1,2,3-Triazol-4-Yl)pyridine-4-Carboxylic Acid (source_name) BDBM50498662 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50498662 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498662 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID91801131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2c[nH]nn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057881/BDB057881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057881/BDB057881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057881/BDB057881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057881/BDB057881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057881/BDB057881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498662 IC50 12589 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1