< Back to small molecule database

BDBM659487

E3L033443
Internal ID: BDB033443
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033443/BDB033443.sdf
Basic Properties
Compound ID
E3L033443
Internal ID
BDB033443
Molecular formula
C14H12N4O2S2
Molecular weight
332.410000
Exact mass
332.040168
XLogP
2.8593
TPSA
98.6400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
GLHKUOORZHHFPL-UHFFFAOYSA-N
SMILES
CCc1ncc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)s1
Aliases
BDBM659487 (preferred) N-(3-cyano-1H-indol-7-yl)-2-ethyl-1,3-thiazole-5-sulfonamide (source_name) BDBM659487 (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:BDBM659487 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659487 Open - 10.7270/Q2474G4C
PubChem CID171664629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ncc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033443/BDB033443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033443/BDB033443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033443/BDB033443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033443/BDB033443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033443/BDB033443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659487 EC50 77 nM High DOI: 10.7270/Q2474G4C 1