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BDBM50606359

E3L062793
Internal ID: BDB062793
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062793/BDB062793.sdf
Basic Properties
Compound ID
E3L062793
Internal ID
BDB062793
Molecular formula
C36H43N7O8S2
Molecular weight
765.915000
Exact mass
765.261453
XLogP
2.1741
TPSA
205.7500
HBA / HBD
10 / 3
Rotatable bonds
15
Heavy atoms / rings
53 / 5
Activity summary
Kd unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
DWKYBUWXEZYLIL-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CN4CCN(C(C)C)CC4)cc3)c3ccccc23)cc1
Aliases
BDBM50606359 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (source_name) BDBM50606359 (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:BDBM50606359 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606359 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168292501 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)CN4CCN(C(C)C)CC4)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062793/BDB062793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062793/BDB062793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062793/BDB062793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062793/BDB062793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062793/BDB062793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606359 Kd 1450 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1