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BDBM50606354

E3L062788
Internal ID: BDB062788
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062788/BDB062788.sdf
Basic Properties
Compound ID
E3L062788
Internal ID
BDB062788
Molecular formula
C34H38N6O8S2
Molecular weight
722.846000
Exact mass
722.219254
XLogP
2.6340
TPSA
202.5100
HBA / HBD
9 / 3
Rotatable bonds
14
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 6640.00000000 nM
1 activity record(s) imported
InChIKey
NSKHQMHMTDRQTH-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CN4CCCCC4)cc3)c3ccccc23)cc1
Aliases
BDBM50606354 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-piperidin-1-ylacetamide (source_name) BDBM50606354 (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:BDBM50606354 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606354 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168282993 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)CN4CCCCC4)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062788/BDB062788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062788/BDB062788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062788/BDB062788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062788/BDB062788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062788/BDB062788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606354 Kd 6640 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1