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BDBM50153334

E3L046937
Internal ID: BDB046937
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB046937/BDB046937.sdf
Basic Properties
Compound ID
E3L046937
Internal ID
BDB046937
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 < 100.00000000 nM
3 activity record(s) imported
InChIKey
RFUZGPWCXINBNW-UHFFFAOYSA-N
SMILES
Cc1ccc(CNc2cnccc2C(=O)O)s1
Aliases
BDBM50153334 (preferred) 3-{[(5-Methylthiophen-2-yl)methyl]amino}pyridine-4-carboxylic acid (source_name) BDBM50153334 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50153334 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153334 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77106317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNc2cnccc2C(=O)O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046937/BDB046937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046937/BDB046937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046937/BDB046937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046937/BDB046937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046937/BDB046937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50153334 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50153334 IC50 <100 nM High DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50153334 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1