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BDBM50606350

E3L062784
Internal ID: BDB062784
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062784/BDB062784.sdf
Basic Properties
Compound ID
E3L062784
Internal ID
BDB062784
Molecular formula
C29H29N5O8S2
Molecular weight
639.712000
Exact mass
639.145755
XLogP
2.1680
TPSA
199.2700
HBA / HBD
8 / 3
Rotatable bonds
12
Heavy atoms / rings
44 / 4
Activity summary
Kd unknown 1760.00000000 nM
1 activity record(s) imported
InChIKey
JQAHAFJLCZCDNX-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1
Aliases
BDBM50606350 (preferred) 2-[(4-Acetamidophenyl)sulfonyl-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide (source_name) BDBM50606350 (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:BDBM50606350 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606350 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168278496 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(C)=O)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062784/BDB062784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062784/BDB062784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062784/BDB062784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062784/BDB062784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062784/BDB062784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606350 Kd 1760 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1