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BDBM50547086

E3L060178
Internal ID: BDB060178
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060178/BDB060178.sdf
Basic Properties
Compound ID
E3L060178
Internal ID
BDB060178
Molecular formula
C38H37N3O8S2
Molecular weight
727.861000
Exact mass
727.202207
XLogP
5.6625
TPSA
150.3900
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 1810.00000000 nM
1 activity record(s) imported
InChIKey
XELDGSNBUKXXSK-UHFFFAOYSA-N
SMILES
COc1cccc(C(C(=O)NS(=O)(=O)c2cccc3ccccc23)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
Aliases
BDBM50547086 (preferred) 2-[[1-[1-(3-Methoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (source_name) BDBM50547086 (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:BDBM50547086 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547086 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162650102 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)c2cccc3ccccc23)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/BDB060178/BDB060178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060178/BDB060178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060178/BDB060178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060178/BDB060178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060178/BDB060178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547086 IC50 1810 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1