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US10144731, Example 109

E3L013481
Internal ID: BDB013481
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013481/BDB013481.sdf
Basic Properties
Compound ID
E3L013481
Internal ID
BDB013481
Molecular formula
C29H33N5O4S
Molecular weight
547.681000
Exact mass
547.225326
XLogP
3.9208
TPSA
97.6300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
UQZOVMSFIABCOG-UHFFFAOYSA-N
SMILES
COC(=O)CC(c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1)c1ccc2c(nnn2C)c1C
Aliases
BDBM304810 (preferred) US10144731, Example 109 (source_name) BDBM304810 (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:BDBM304810 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304810 Open - 10.7270/Q25X2C17
PubChem CID118188758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC(c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1)c1ccc2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013481/BDB013481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013481/BDB013481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013481/BDB013481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013481/BDB013481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013481/BDB013481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304810 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 1