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US9567320, Example 16

E3L013001
Internal ID: BDB013001
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB013001/BDB013001.sdf
Basic Properties
Compound ID
E3L013001
Internal ID
BDB013001
Molecular formula
C25H20N6O3
Molecular weight
452.474000
Exact mass
452.159689
XLogP
3.4908
TPSA
114.7900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
PETOGDHWSNAURO-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)nc2c1
Aliases
BDBM286325 (preferred) US9567320, Example 16 (source_name) BDBM286325 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM286325 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286325 Open - 10.7270/Q29W0HJR
PubChem CID77847553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013001/BDB013001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013001/BDB013001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013001/BDB013001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013001/BDB013001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013001/BDB013001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286325 IC50 <100 nM High DOI: 10.7270/Q29W0HJR 1