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2-(1,3-Thiazol-4-yl)pyridine-4-carboxylic acid

E3L046930
Internal ID: BDB046930
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046930/BDB046930.sdf
Basic Properties
Compound ID
E3L046930
Internal ID
BDB046930
Molecular formula
C9H6N2O2S
Molecular weight
206.226000
Exact mass
206.014998
XLogP
1.9033
TPSA
63.0800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
VHUXANZSWRXPQK-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cscn2)c1
Aliases
BDBM50153179 (preferred) 2-(1,3-Thiazol-4-yl)pyridine-4-carboxylic acid (source_name) BDBM50153179 (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:BDBM50153179 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153179 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID96617507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cscn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046930/BDB046930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046930/BDB046930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046930/BDB046930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046930/BDB046930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046930/BDB046930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153179 IC50 122 nM Moderate DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1