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US9567320, Example 5

E3L044780
Internal ID: BDB044780
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044780/BDB044780.sdf
Basic Properties
Compound ID
E3L044780
Internal ID
BDB044780
Molecular formula
C25H20N6O3
Molecular weight
452.474000
Exact mass
452.159689
XLogP
2.9745
TPSA
125.7900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
SJQNLSWHMMJEKW-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
Aliases
BDBM50040744 (preferred) US9567320, Example 5 (source_name) BDBM50040744 (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:BDBM50040744 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040744 Open - 10.1021/jm5016044 PMID: 25479567
PubChem CID76955703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044780/BDB044780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044780/BDB044780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044780/BDB044780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044780/BDB044780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044780/BDB044780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040744 IC50 <100 nM High DOI: 10.1021/jm5016044
PMID: 25479567 		1