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BDBM659546

E3L033500
Internal ID: BDB033500
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033500/BDB033500.sdf
Basic Properties
Compound ID
E3L033500
Internal ID
BDB033500
Molecular formula
C12H8F3N3O2S2
Molecular weight
347.343000
Exact mass
347.001003
XLogP
3.4440
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 1015.00000000 nM
1 activity record(s) imported
InChIKey
AXFHWTLFKWLHHM-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cccc2c(C(F)(F)F)c[nH]c12)c1nccs1
Aliases
BDBM659546 (preferred) N-[3-(trifluoromethyl)-1H-indol-7-yl]-1,3-thiazole-2-sulfonamide (source_name) BDBM659546 (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:BDBM659546 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659546 Open - 10.7270/Q2474G4C
PubChem CID171664667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cccc2c(C(F)(F)F)c[nH]c12)c1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033500/BDB033500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033500/BDB033500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033500/BDB033500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033500/BDB033500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033500/BDB033500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659546 EC50 1015 nM Low DOI: 10.7270/Q2474G4C 1