< Back to small molecule database

US10144731, Example 99

E3L013471
Internal ID: BDB013471
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013471/BDB013471.sdf
Basic Properties
Compound ID
E3L013471
Internal ID
BDB013471
Molecular formula
C34H41N5O6S
Molecular weight
647.798000
Exact mass
647.277755
XLogP
4.8378
TPSA
123.9300
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
QAHKYUWDTOFNKE-UHFFFAOYSA-N
SMILES
Cc1ccc(C(CC(=O)OCOC(=O)C(C)(C)C)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(=O)=O
Aliases
BDBM304800 (preferred) US10144731, Example 99 (source_name) BDBM304800 (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:BDBM304800 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304800 Open - 10.7270/Q25X2C17
PubChem CID118170658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CC(=O)OCOC(=O)C(C)(C)C)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013471/BDB013471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013471/BDB013471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013471/BDB013471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013471/BDB013471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013471/BDB013471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304800 IC50 55000 nM Low DOI: 10.7270/Q25X2C17 1