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BDBM50153089

E3L046898
Internal ID: BDB046898
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046898/BDB046898.sdf
Basic Properties
Compound ID
E3L046898
Internal ID
BDB046898
Molecular formula
C17H15N3O3S2
Molecular weight
373.459000
Exact mass
373.055483
XLogP
3.2510
TPSA
89.0200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 52800.00000000 nM
1 activity record(s) imported
InChIKey
HWSOTKWEUSESOC-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
Aliases
BDBM50153089 (preferred) 4-(ethylsulfonyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide (source_name) BDBM50153089 (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:BDBM50153089 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153089 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID22581449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046898/BDB046898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046898/BDB046898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046898/BDB046898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046898/BDB046898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046898/BDB046898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153089 IC50 52800 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1