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US9567320, Example 5

E3L012992
Internal ID: BDB012992
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012992/BDB012992.sdf
Basic Properties
Compound ID
E3L012992
Internal ID
BDB012992
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(Nc1nc2cc(CO)ccc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
Aliases
BDBM286238 (preferred) US9567320, Example 5 (source_name) BDBM286238 (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:BDBM286238 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286238 Open - 10.7270/Q29W0HJR
PubChem CID76955703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc(CO)ccc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012992/BDB012992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012992/BDB012992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012992/BDB012992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012992/BDB012992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012992/BDB012992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286238 IC50 <100 nM High DOI: 10.7270/Q29W0HJR 1