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2-(2-Azanyl-1,3-Thiazol-4-Yl)pyridine-4-Carboxamide

E3L046931
Internal ID: BDB046931
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046931/BDB046931.sdf
Basic Properties
Compound ID
E3L046931
Internal ID
BDB046931
Molecular formula
C9H8N4OS
Molecular weight
220.257000
Exact mass
220.041882
XLogP
0.8862
TPSA
94.8900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
YCMAFYWOEDTAQB-UHFFFAOYSA-N
SMILES
NC(=O)c1ccnc(-c2csc(N)n2)c1
Aliases
BDBM50153180 (preferred) 2-(2-Azanyl-1,3-Thiazol-4-Yl)pyridine-4-Carboxamide (source_name) BDBM50153180 (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:BDBM50153180 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153180 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID112499933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccnc(-c2csc(N)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046931/BDB046931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046931/BDB046931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046931/BDB046931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046931/BDB046931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046931/BDB046931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153180 IC50 6800 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1