< Back to small molecule database

BDBM50468054

E3L057401
Internal ID: BDB057401
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB057401/BDB057401.sdf
Basic Properties
Compound ID
E3L057401
Internal ID
BDB057401
Molecular formula
C22H23ClN2O3S
Molecular weight
430.957000
Exact mass
430.111791
XLogP
5.2382
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 260.00000000 nM
2 activity record(s) imported
InChIKey
CKHGFLIUOABPPV-UHFFFAOYSA-N
SMILES
CN1CCCC1CCOC(c1cc2nccc(C(=O)O)c2s1)c1ccccc1Cl
Aliases
BDBM50468054 (preferred) 2-[(2-Chlorophenyl)-[2-(1-methylpyrrolidin-2-yl)ethoxy]methyl]thieno[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50468054 (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:BDBM50468054 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468054 Open - 10.1021/acs.jmedchem.8b01219 PMID: 30392349
PubChem CID145992575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCC1CCOC(c1cc2nccc(C(=O)O)c2s1)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057401/BDB057401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057401/BDB057401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057401/BDB057401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057401/BDB057401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057401/BDB057401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468054 IC50 320 nM Moderate DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468054 Kd 260 nM Moderate DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1