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BDBM659455

E3L033411
Internal ID: BDB033411
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033411/BDB033411.sdf
Basic Properties
Compound ID
E3L033411
Internal ID
BDB033411
Molecular formula
C13H10N4O2S2
Molecular weight
318.383000
Exact mass
318.024518
XLogP
2.6053
TPSA
98.6400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
URWRXVSQODRORZ-UHFFFAOYSA-N
SMILES
Cc1ncc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)s1
Aliases
BDBM659455 (preferred) N-(3-cyano-1H-indol-7-yl)-2-methyl-1,3-thiazole-5-sulfonamide (source_name) BDBM659455 (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:BDBM659455 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659455 Open - 10.7270/Q2474G4C
PubChem CID171055446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(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/BDB033411/BDB033411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033411/BDB033411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033411/BDB033411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033411/BDB033411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033411/BDB033411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659455 EC50 164 nM Moderate DOI: 10.7270/Q2474G4C 1