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BDBM50627084

E3L063797
Internal ID: BDB063797
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063797/BDB063797.sdf
Basic Properties
Compound ID
E3L063797
Internal ID
BDB063797
Molecular formula
C26H29N3O9S2
Molecular weight
591.664000
Exact mass
591.134522
XLogP
2.8837
TPSA
171.4800
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
YOLBLQAWKMWXFL-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2c(C)c(C)c(N(CC(=O)O)S(=O)(=O)c3cccnc3)c(C)c2C)cc1
Aliases
BDBM50627084 (preferred) 2-[4-[carboxymethyl(pyridin-3-ylsulfonyl)amino]-N-(4-methoxyphenyl)sulfonyl-2,3,5,6-tetramethylanilino]acetic acid (source_name) BDBM50627084 (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:BDBM50627084 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627084 Open - 10.1021/acs.jmedchem.3c00712 PMID: 37441735
PubChem CID172464146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2c(C)c(C)c(N(CC(=O)O)S(=O)(=O)c3cccnc3)c(C)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063797/BDB063797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063797/BDB063797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063797/BDB063797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063797/BDB063797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063797/BDB063797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50627084 IC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.3c00712
PMID: 37441735 		1