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BDBM50547080

E3L060172
Internal ID: BDB060172
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060172/BDB060172.sdf
Basic Properties
Compound ID
E3L060172
Internal ID
BDB060172
Molecular formula
C35H34F3N3O8S2
Molecular weight
745.798000
Exact mass
745.173942
XLogP
5.5281
TPSA
150.3900
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 16700.00000000 nM
1 activity record(s) imported
InChIKey
YVKFMPHAYJWWQG-UHFFFAOYSA-N
SMILES
COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
Aliases
BDBM50547080 (preferred) 2-[[1-[1-(3-Methoxyphenyl)-2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (source_name) BDBM50547080 (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:BDBM50547080 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547080 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162654598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060172/BDB060172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060172/BDB060172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060172/BDB060172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060172/BDB060172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060172/BDB060172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547080 IC50 16700 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1