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US10144731, Example 4

E3L013392
Internal ID: BDB013392
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013392/BDB013392.sdf
Basic Properties
Compound ID
E3L013392
Internal ID
BDB013392
Molecular formula
C28H30N4O6S
Molecular weight
550.637000
Exact mass
550.188606
XLogP
3.8637
TPSA
123.8500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 260.00000000 nM
2 activity record(s) imported
InChIKey
OSZJZIMGVAMBKO-UHFFFAOYSA-N
SMILES
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Aliases
BDBM304720 (preferred) US10144731, Example 4 (source_name) BDBM304720 (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:BDBM304720 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304720 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID122653376 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(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013392/BDB013392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013392/BDB013392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013392/BDB013392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013392/BDB013392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013392/BDB013392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304720 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304720 IC50 260 nM Moderate DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1