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BDBM621109

E3L031079
Internal ID: BDB031079
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031079/BDB031079.sdf
Basic Properties
Compound ID
E3L031079
Internal ID
BDB031079
Molecular formula
C21H22FN7O
Molecular weight
407.453000
Exact mass
407.186987
XLogP
2.5272
TPSA
81.3000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
WBVTVMHUUOONFL-RDJZCZTQSA-N
SMILES
COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C)c1
Aliases
BDBM621109 (preferred) N-((3S,4S)-4-fluoro-pyrrolidin-3-yl)-6-(7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-imidazo[1,2-a]-pyridin-3-yl)pyridin-2-amine (source_name) BDBM621109 (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:BDBM621109 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621109 Open - 10.7270/Q2QF8Z1P
PubChem CID166961654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031079/BDB031079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031079/BDB031079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031079/BDB031079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031079/BDB031079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031079/BDB031079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621109 IC50 7 nM Very high DOI: 10.7270/Q2QF8Z1P 1