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BDBM50153068

E3L046887
Internal ID: BDB046887
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046887/BDB046887.sdf
Basic Properties
Compound ID
E3L046887
Internal ID
BDB046887
Molecular formula
C16H13N3O3S2
Molecular weight
359.432000
Exact mass
359.039833
XLogP
2.8609
TPSA
89.0200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 71900.00000000 nM
1 activity record(s) imported
InChIKey
LDOMGDKVTKQVGP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
Aliases
BDBM50153068 (preferred) 3-methanesulfonyl-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide (source_name) BDBM50153068 (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:BDBM50153068 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153068 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID22581416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046887/BDB046887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046887/BDB046887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046887/BDB046887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046887/BDB046887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046887/BDB046887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153068 IC50 71900 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1