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BDBM50153319

E3L046934
Internal ID: BDB046934
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046934/BDB046934.sdf
Basic Properties
Compound ID
E3L046934
Internal ID
BDB046934
Molecular formula
C12H12N2O2S
Molecular weight
248.307000
Exact mass
248.061949
XLogP
2.7618
TPSA
62.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 126.00000000 nM
2 activity record(s) imported
InChIKey
IDVBVEOFBRZZEI-UHFFFAOYSA-N
SMILES
Cc1ccsc1CNc1cnccc1C(=O)O
Aliases
BDBM50153319 (preferred) 3-[(3-Methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid (source_name) BDBM50153319 (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:BDBM50153319 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153319 Open - 10.1021/acs.jmedchem.5b01537 PMID: 26771107
PubChem CID89825693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1CNc1cnccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046934/BDB046934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046934/BDB046934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046934/BDB046934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046934/BDB046934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046934/BDB046934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153319 IC50 25119 nM Low DOI: 10.1021/acs.jmedchem.5b01537
PMID: 26771107 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153319 IC50 126 nM Moderate DOI: 10.1021/acs.jmedchem.5b01537
PMID: 26771107 		1