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BDBM659535

E3L033489
Internal ID: BDB033489
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033489/BDB033489.sdf
Basic Properties
Compound ID
E3L033489
Internal ID
BDB033489
Molecular formula
C13H6F4N4O2S2
Molecular weight
390.343000
Exact mass
389.986830
XLogP
3.4548
TPSA
98.6400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 1254.00000000 nM
1 activity record(s) imported
InChIKey
LLWSSGVQVFMIJE-UHFFFAOYSA-N
SMILES
N#Cc1c[nH]c2c(NS(=O)(=O)c3nc(C(F)(F)F)cs3)cc(F)cc12
Aliases
BDBM659535 (preferred) N-(3-cyano-5-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide (source_name) BDBM659535 (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:BDBM659535 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659535 Open - 10.7270/Q2474G4C
PubChem CID171664659 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)c3nc(C(F)(F)F)cs3)cc(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033489/BDB033489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033489/BDB033489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033489/BDB033489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033489/BDB033489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033489/BDB033489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659535 EC50 1254 nM Low DOI: 10.7270/Q2474G4C 1