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BDBM659472

E3L033428
Internal ID: BDB033428
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033428/BDB033428.sdf
Basic Properties
Compound ID
E3L033428
Internal ID
BDB033428
Molecular formula
C16H15N5O4S2
Molecular weight
405.461000
Exact mass
405.056546
XLogP
1.3274
TPSA
147.9700
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 1449.00000000 nM
1 activity record(s) imported
InChIKey
XUGVWKATIRRXNH-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2nc(C(=O)NCCO)cs2)c2[nH]cc(C#N)c12
Aliases
BDBM659472 (preferred) 2-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide (source_name) BDBM659472 (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:BDBM659472 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659472 Open - 10.7270/Q2474G4C
PubChem CID170949410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NS(=O)(=O)c2nc(C(=O)NCCO)cs2)c2[nH]cc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033428/BDB033428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033428/BDB033428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033428/BDB033428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033428/BDB033428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033428/BDB033428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659472 EC50 1449 nM Low DOI: 10.7270/Q2474G4C 1