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BDBM621101

E3L031071
Internal ID: BDB031071
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031071/BDB031071.sdf
Basic Properties
Compound ID
E3L031071
Internal ID
BDB031071
Molecular formula
C18H19F2N5O2
Molecular weight
375.379000
Exact mass
375.150681
XLogP
1.9899
TPSA
83.7100
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
CFBKGVOKLIQQJD-RISCZKNCSA-N
SMILES
OC[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(OC(F)F)cn23)n1
Aliases
BDBM621101 (preferred) 6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)-N-((3S,4S)-4-methoxy-pyrrolidin-3-yl)-pyridin-2-amine (source_name) BDBM621101 (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:BDBM621101 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621101 Open - 10.7270/Q2QF8Z1P
PubChem CID169074495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(OC(F)F)cn23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031071/BDB031071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031071/BDB031071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031071/BDB031071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031071/BDB031071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031071/BDB031071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621101 IC50 91 nM High DOI: 10.7270/Q2QF8Z1P 1