< Back to small molecule database

BDBM659453

E3L033409
Internal ID: BDB033409
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033409/BDB033409.sdf
Basic Properties
Compound ID
E3L033409
Internal ID
BDB033409
Molecular formula
C13H7F3N4O2S2
Molecular weight
372.353000
Exact mass
371.996252
XLogP
3.3157
TPSA
98.6400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
JMMABQBDZILPCY-UHFFFAOYSA-N
SMILES
N#Cc1c[nH]c2c(NS(=O)(=O)c3csc(C(F)(F)F)n3)cccc12
Aliases
BDBM659453 (preferred) N-(3-cyano-1H-indol-7-yl)-2-(trifluoromethyl)-1,3-thiazole-4-sulfonamide (source_name) BDBM659453 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM659453 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659453 Open - 10.7270/Q2474G4C
PubChem CID171664611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c[nH]c2c(NS(=O)(=O)c3csc(C(F)(F)F)n3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033409/BDB033409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033409/BDB033409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033409/BDB033409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033409/BDB033409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033409/BDB033409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659453 EC50 190 nM Moderate DOI: 10.7270/Q2474G4C 1