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BDBM659471

E3L033427
Internal ID: BDB033427
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033427/BDB033427.sdf
Basic Properties
Compound ID
E3L033427
Internal ID
BDB033427
Molecular formula
C18H19N5O3S2
Molecular weight
417.516000
Exact mass
417.092931
XLogP
3.0873
TPSA
118.9500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 650.00000000 nM
2 activity record(s) imported
InChIKey
YMEQSKFNNSFAMH-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)c1csc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)n1
Aliases
BDBM659471 (preferred) 2-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N,N-diethyl-1,3-thiazole-4-carboxamide (source_name) BDBM659471 (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:BDBM659471 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659471 Open - 10.7270/Q2474G4C
PubChem CID171664619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=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/BDB033427/BDB033427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033427/BDB033427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033427/BDB033427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033427/BDB033427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033427/BDB033427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659471 EC50 650 nM Moderate DOI: 10.7270/Q2474G4C 1
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659471 EC50 738 nM Moderate DOI: 10.7270/Q2474G4C 1