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BDBM50606356

E3L062790
Internal ID: BDB062790
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062790/BDB062790.sdf
Basic Properties
Compound ID
E3L062790
Internal ID
BDB062790
Molecular formula
C33H36N6O8S3
Molecular weight
740.886000
Exact mass
740.175675
XLogP
2.1969
TPSA
202.5100
HBA / HBD
10 / 3
Rotatable bonds
14
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 8940.00000000 nM
1 activity record(s) imported
InChIKey
HUDOCSJTPOQKPJ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CN4CCSCC4)cc3)c3ccccc23)cc1
Aliases
BDBM50606356 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-thiomorpholin-4-ylacetamide (source_name) BDBM50606356 (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:BDBM50606356 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606356 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168290841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CN4CCSCC4)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062790/BDB062790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062790/BDB062790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062790/BDB062790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062790/BDB062790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062790/BDB062790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606356 Kd 8940 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1