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US9567320, Example 13

E3L012999
Internal ID: BDB012999
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012999/BDB012999.sdf
Basic Properties
Compound ID
E3L012999
Internal ID
BDB012999
Molecular formula
C24H19N7O2
Molecular weight
437.463000
Exact mass
437.160023
XLogP
3.1856
TPSA
118.4500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DIVBAVIPIJCFQU-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)n2)cnn1
Aliases
BDBM286306 (preferred) US9567320, Example 13 (source_name) BDBM286306 (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:BDBM286306 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286306 Open - 10.7270/Q29W0HJR
PubChem CID77847552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)n2)cnn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012999/BDB012999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012999/BDB012999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012999/BDB012999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012999/BDB012999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012999/BDB012999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286306 IC50 550 nM Moderate DOI: 10.7270/Q29W0HJR 1