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US9567320, Example 11

E3L012997
Internal ID: BDB012997
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012997/BDB012997.sdf
Basic Properties
Compound ID
E3L012997
Internal ID
BDB012997
Molecular formula
C27H25N7O2
Molecular weight
479.544000
Exact mass
479.206973
XLogP
3.5438
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
VVKMRBVNRSPKPR-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)n2)cn1
Aliases
BDBM286268 (preferred) US9567320, Example 11 (source_name) BDBM286268 (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:BDBM286268 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286268 Open - 10.7270/Q29W0HJR
PubChem CID77847549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-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/BDB012997/BDB012997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012997/BDB012997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012997/BDB012997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012997/BDB012997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012997/BDB012997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286268 IC50 3000 nM Low DOI: 10.7270/Q29W0HJR 1