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BDBM621102

E3L031072
Internal ID: BDB031072
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031072/BDB031072.sdf
Basic Properties
Compound ID
E3L031072
Internal ID
BDB031072
Molecular formula
C18H17F4N5O
Molecular weight
395.360000
Exact mass
395.136923
XLogP
3.2627
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
FLXHMSFCIMZSJT-AAEUAGOBSA-N
SMILES
FC(F)Oc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)F)n3)n2c1
Aliases
BDBM621102 (preferred) 6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)-N-((3R,4S)-4-(difluoro-methyl)pyrrolidin-3-yl)pyridin-2-amine (source_name) BDBM621102 (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:BDBM621102 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621102 Open - 10.7270/Q2QF8Z1P
PubChem CID166961652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)Oc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)F)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031072/BDB031072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031072/BDB031072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031072/BDB031072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031072/BDB031072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031072/BDB031072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621102 IC50 43 nM High DOI: 10.7270/Q2QF8Z1P 1