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BDBM621097

E3L031067
Internal ID: BDB031067
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031067/BDB031067.sdf
Basic Properties
Compound ID
E3L031067
Internal ID
BDB031067
Molecular formula
C17H15F4N5O
Molecular weight
381.333000
Exact mass
381.121273
XLogP
3.0167
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
XMWONVHOMANOOY-AAEUAGOBSA-N
SMILES
F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(OC(F)(F)F)cn23)n1
Aliases
BDBM621097 (preferred) N-((3S,4S)-4-fluoro-pyrrolidin-3-yl)-6-(6-(trifluoromethoxy)-imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine (source_name) BDBM621097 (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:BDBM621097 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621097 Open - 10.7270/Q2QF8Z1P
PubChem CID164099017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(OC(F)(F)F)cn23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031067/BDB031067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031067/BDB031067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031067/BDB031067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031067/BDB031067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031067/BDB031067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621097 IC50 100 nM High DOI: 10.7270/Q2QF8Z1P 1