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BDBM561992

E3L026606
Internal ID: BDB026606
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026606/BDB026606.sdf
Basic Properties
Compound ID
E3L026606
Internal ID
BDB026606
Molecular formula
C27H24F3N3O8S2
Molecular weight
639.630000
Exact mass
639.095691
XLogP
4.2895
TPSA
143.4100
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 73.00000000 nM
3 activity record(s) imported
InChIKey
UVJKKKIWFDQRIO-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM561992 (preferred) N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine (source_name) BDBM561992 (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:BDBM561992 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM561992 Open - 10.1021/acs.jmedchem.0c01116; 10.7270/Q2NV9PCR; 10.7270/Q23J3H63 PMID: 32902980; 36263945
PubChem CID139570943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026606/BDB026606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026606/BDB026606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026606/BDB026606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026606/BDB026606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026606/BDB026606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561992 IC50 73 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561992 IC50 73 nM High DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561992 IC50 74 nM High DOI: 10.7270/Q23J3H63 1