< Back to small molecule database

BDBM50606361

E3L062795
Internal ID: BDB062795
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062795/BDB062795.sdf
Basic Properties
Compound ID
E3L062795
Internal ID
BDB062795
Molecular formula
C36H42N6O8S2
Molecular weight
750.900000
Exact mass
750.250554
XLogP
3.2701
TPSA
202.5100
HBA / HBD
9 / 3
Rotatable bonds
15
Heavy atoms / rings
52 / 5
Activity summary
Kd unknown 2080.00000000 nM
1 activity record(s) imported
InChIKey
JAFVRSAHSDRXDI-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCN4CCC(C)CC4)cc3)c3ccccc23)cc1
Aliases
BDBM50606361 (preferred) N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-methylpiperidin-1-yl)propanamide (source_name) BDBM50606361 (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:BDBM50606361 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606361 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID168295793 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)CCN4CCC(C)CC4)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062795/BDB062795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062795/BDB062795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062795/BDB062795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062795/BDB062795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062795/BDB062795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606361 Kd 2080 nM Low DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1