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BDBM50547040

E3L060132
Internal ID: BDB060132
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060132/BDB060132.sdf
Basic Properties
Compound ID
E3L060132
Internal ID
BDB060132
Molecular formula
C27H27F3N2O4S
Molecular weight
532.584000
Exact mass
532.164363
XLogP
5.4733
TPSA
77.9200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ACRAKZAJWSXQLL-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2ccc(C(F)(F)F)cc2)c(C)c1
Aliases
BDBM50547040 (preferred) 2-[[1-[[4-(Trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (source_name) BDBM50547040 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50547040 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547040 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162648887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2ccc(C(F)(F)F)cc2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060132/BDB060132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060132/BDB060132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060132/BDB060132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060132/BDB060132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060132/BDB060132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547040 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1