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US10144731, Example 145

E3L013506
Internal ID: BDB013506
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013506/BDB013506.sdf
Basic Properties
Compound ID
E3L013506
Internal ID
BDB013506
Molecular formula
C26H28N4O5S
Molecular weight
508.600000
Exact mass
508.178041
XLogP
3.7126
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 44.00000000 nM
3 activity record(s) imported
InChIKey
VVWDXVKKAYFKNL-UHFFFAOYSA-N
SMILES
COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
Aliases
BDBM304837 (preferred) US10144731, Example 145 (source_name) BDBM304837 (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:BDBM304837 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304837 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118170044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013506/BDB013506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013506/BDB013506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013506/BDB013506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013506/BDB013506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013506/BDB013506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304837 IC50 69 nM High DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304837 IC50 55 nM High DOI: 10.7270/Q25X2C17 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304837 Kd 44 nM High DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1