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BDBM659433

E3L033389
Internal ID: BDB033389
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033389/BDB033389.sdf
Basic Properties
Compound ID
E3L033389
Internal ID
BDB033389
Molecular formula
C14H11BrN4O2S2
Molecular weight
411.306000
Exact mass
409.950680
XLogP
3.6762
TPSA
98.6400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
SEECXABWVWYXCE-UHFFFAOYSA-N
SMILES
Cc1sc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)nc1Br
Aliases
BDBM659433 (preferred) 4-bromo-N-(3-cyano-4-methyl-1H-indol-7-yl)-5-methyl-1,3-thiazole-2-sulfonamide (source_name) BDBM659433 (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:BDBM659433 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659433 Open - 10.7270/Q2474G4C
PubChem CID171664601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)nc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033389/BDB033389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033389/BDB033389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033389/BDB033389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033389/BDB033389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033389/BDB033389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659433 EC50 108 nM Moderate DOI: 10.7270/Q2474G4C 1