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BDBM659541

E3L033495
Internal ID: BDB033495
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033495/BDB033495.sdf
Basic Properties
Compound ID
E3L033495
Internal ID
BDB033495
Molecular formula
C12H6ClF4N3O2S2
Molecular weight
399.778000
Exact mass
398.952609
XLogP
4.2365
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
BKTCMFKZUONKAC-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(F)c2c(Cl)c[nH]c12)c1nc(C(F)(F)F)cs1
Aliases
BDBM659541 (preferred) N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide (source_name) BDBM659541 (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:BDBM659541 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659541 Open - 10.7270/Q2474G4C
PubChem CID170949454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(F)c2c(Cl)c[nH]c12)c1nc(C(F)(F)F)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033495/BDB033495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033495/BDB033495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033495/BDB033495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033495/BDB033495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033495/BDB033495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659541 EC50 450 nM Moderate DOI: 10.7270/Q2474G4C 1