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2-(1-Methyltriazol-4-yl)pyridine-4-carboxylic acid

E3L057907
Internal ID: BDB057907
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057907/BDB057907.sdf
Basic Properties
Compound ID
E3L057907
Internal ID
BDB057907
Molecular formula
C9H8N4O2
Molecular weight
204.189000
Exact mass
204.064725
XLogP
0.5753
TPSA
80.9000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 6310.00000000 nM
1 activity record(s) imported
InChIKey
WHNUAGDJIRFVOY-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc(C(=O)O)ccn2)nn1
Aliases
BDBM50498690 (preferred) 2-(1-Methyltriazol-4-yl)pyridine-4-carboxylic acid (source_name) BDBM50498690 (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:BDBM50498690 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498690 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID122191452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc(C(=O)O)ccn2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057907/BDB057907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057907/BDB057907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057907/BDB057907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057907/BDB057907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057907/BDB057907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498690 IC50 6310 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1