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US9567320, Example 12

E3L012998
Internal ID: BDB012998
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012998/BDB012998.sdf
Basic Properties
Compound ID
E3L012998
Internal ID
BDB012998
Molecular formula
C25H20N6O2
Molecular weight
436.475000
Exact mass
436.164774
XLogP
3.7906
TPSA
105.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
SROHQTVBFJMGJK-UHFFFAOYSA-N
SMILES
Cc1ccncc1-c1ccc(=O)n(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)n1
Aliases
BDBM286276 (preferred) US9567320, Example 12 (source_name) BDBM286276 (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:BDBM286276 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286276 Open - 10.7270/Q29W0HJR
PubChem CID77847550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccncc1-c1ccc(=O)n(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012998/BDB012998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012998/BDB012998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012998/BDB012998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012998/BDB012998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012998/BDB012998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286276 IC50 <100 nM High DOI: 10.7270/Q29W0HJR 1