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US10144731, Example 52

E3L013435
Internal ID: BDB013435
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013435/BDB013435.sdf
Basic Properties
Compound ID
E3L013435
Internal ID
BDB013435
Molecular formula
C26H25ClN4O6S
Molecular weight
557.028000
Exact mass
556.118333
XLogP
3.8202
TPSA
123.8500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CPQNNJBTSHDTLZ-UHFFFAOYSA-N
SMILES
CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2
Aliases
BDBM304764 (preferred) US10144731, Example 52 (source_name) BDBM304764 (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:BDBM304764 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304764 Open - 10.7270/Q25X2C17
PubChem CID118169845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013435/BDB013435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013435/BDB013435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013435/BDB013435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013435/BDB013435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013435/BDB013435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304764 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1