< Back to small molecule database

US9567320, Example 9

E3L012995
Internal ID: BDB012995
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012995/BDB012995.sdf
Basic Properties
Compound ID
E3L012995
Internal ID
BDB012995
Molecular formula
C24H19N7O2
Molecular weight
437.463000
Exact mass
437.160023
XLogP
3.0644
TPSA
131.5800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ORMBYKCYPHAKHE-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)n2)cn1
Aliases
BDBM286259 (preferred) US9567320, Example 9 (source_name) BDBM286259 (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:BDBM286259 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286259 Open - 10.7270/Q29W0HJR
PubChem CID77847463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012995/BDB012995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012995/BDB012995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012995/BDB012995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012995/BDB012995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012995/BDB012995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286259 IC50 <100 nM High DOI: 10.7270/Q29W0HJR 1