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BDBM50606367

E3L062801
Internal ID: BDB062801
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062801/BDB062801.sdf
Basic Properties
Compound ID
E3L062801
Internal ID
BDB062801
Molecular formula
C35H40N6O9S2
Molecular weight
752.872000
Exact mass
752.229819
XLogP
2.2605
TPSA
211.7400
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
52 / 5
Activity summary
Kd unknown 1080.00000000 nM
1 activity record(s) imported
InChIKey
VHBXLRBGNUUXHI-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCCN4CCOCC4)cc3)c3ccccc23)cc1
Aliases
BDBM50606367 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-4-morpholin-4-ylbutanamide (source_name) BDBM50606367 (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:BDBM50606367 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606367 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168296346 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)CCCN4CCOCC4)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062801/BDB062801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062801/BDB062801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062801/BDB062801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062801/BDB062801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062801/BDB062801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606367 Kd 1080 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1