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BDBM50606352

E3L062786
Internal ID: BDB062786
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062786/BDB062786.sdf
Basic Properties
Compound ID
E3L062786
Internal ID
BDB062786
Molecular formula
C31H33N5O8S2
Molecular weight
667.766000
Exact mass
667.177055
XLogP
2.9482
TPSA
199.2700
HBA / HBD
8 / 3
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NDTORZCGTNDQAC-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50606352 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]butanamide (source_name) BDBM50606352 (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:BDBM50606352 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606352 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168295892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062786/BDB062786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062786/BDB062786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062786/BDB062786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062786/BDB062786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062786/BDB062786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606352 Kd >10000 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1