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BDBM50535176

E3L059752
Internal ID: BDB059752
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059752/BDB059752.sdf
Basic Properties
Compound ID
E3L059752
Internal ID
BDB059752
Molecular formula
C30H28N12O6S2
Molecular weight
716.766000
Exact mass
716.169619
XLogP
2.5738
TPSA
241.8800
HBA / HBD
12 / 4
Rotatable bonds
12
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
WQIYQSZCGZPQSX-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N(Cc2nn[nH]n2)c2ccc(N(Cc3nn[nH]n3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1
Aliases
BDBM50535176 (preferred) N-[4-[[4-[(4-acetamidophenyl)sulfonyl-(2H-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]-(2H-tetrazol-5-ylmethyl)sulfamoyl]phenyl]acetamide (source_name) BDBM50535176 (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:BDBM50535176 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535176 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID146680922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)N(Cc2nn[nH]n2)c2ccc(N(Cc3nn[nH]n3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059752/BDB059752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059752/BDB059752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059752/BDB059752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059752/BDB059752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059752/BDB059752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50535176 IC50 16 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1