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US10144731, Example 1

E3L013389
Internal ID: BDB013389
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013389/BDB013389.sdf
Basic Properties
Compound ID
E3L013389
Internal ID
BDB013389
Molecular formula
C28H31N5O5S
Molecular weight
549.653000
Exact mass
549.204590
XLogP
3.5326
TPSA
117.8600
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
IJHWQGAWCBWPSG-UHFFFAOYSA-N
SMILES
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Aliases
BDBM304414 (preferred) US10144731, Example 1 (source_name) BDBM304414 (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:BDBM304414 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304414 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118188783 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(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013389/BDB013389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013389/BDB013389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013389/BDB013389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013389/BDB013389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013389/BDB013389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304414 IC50 55 nM High DOI: 10.7270/Q25X2C17 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304414 IC50 37 nM High DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1