< Back to small molecule database

BDBM50158849

E3L047091
Internal ID: BDB047091
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB047091/BDB047091.sdf
Basic Properties
Compound ID
E3L047091
Internal ID
BDB047091
Molecular formula
C22H17ClN2O2S
Molecular weight
408.910000
Exact mass
408.069926
XLogP
5.4831
TPSA
62.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 178000.00000000 nM
1 activity record(s) imported
InChIKey
YNQCLJVWTGPRRD-UHFFFAOYSA-N
SMILES
Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
Aliases
BDBM50158849 (preferred) N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methylthiophen-2-yl)methyl]benzamide (source_name) BDBM50158849 (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:BDBM50158849 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158849 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID122383780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047091/BDB047091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047091/BDB047091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047091/BDB047091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047091/BDB047091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047091/BDB047091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50158849 IC50 178000 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1