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US10144731, Example 9

E3L013625
Internal ID: BDB013625
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013625/BDB013625.sdf
Basic Properties
Compound ID
E3L013625
Internal ID
BDB013625
Molecular formula
C27H31N5O6S
Molecular weight
553.641000
Exact mass
553.199505
XLogP
2.7785
TPSA
147.7400
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
SFUSXTAJJNOGFY-UHFFFAOYSA-N
SMILES
COc1ncccc1S(=O)(=O)N(CCO)Cc1cc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)ccc1C
Aliases
BDBM304968 (preferred) US10144731, Example 9 (source_name) BDBM304968 (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:BDBM304968 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304968 Open - 10.7270/Q25X2C17
PubChem CID118170033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1S(=O)(=O)N(CCO)Cc1cc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013625/BDB013625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013625/BDB013625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013625/BDB013625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013625/BDB013625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013625/BDB013625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304968 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 1