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BDBM659473

E3L033429
Internal ID: BDB033429
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033429/BDB033429.sdf
Basic Properties
Compound ID
E3L033429
Internal ID
BDB033429
Molecular formula
C17H17N5O4S2
Molecular weight
419.488000
Exact mass
419.072196
XLogP
1.9815
TPSA
136.9700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 2177.00000000 nM
1 activity record(s) imported
InChIKey
VLOWTQUMIMYCCB-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1csc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)n1
Aliases
BDBM659473 (preferred) 2-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (source_name) BDBM659473 (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:BDBM659473 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659473 Open - 10.7270/Q2474G4C
PubChem CID170949595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1csc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033429/BDB033429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033429/BDB033429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033429/BDB033429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033429/BDB033429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033429/BDB033429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659473 EC50 2177 nM Low DOI: 10.7270/Q2474G4C 1