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BDBM621142

E3L031112
Internal ID: BDB031112
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031112/BDB031112.sdf
Basic Properties
Compound ID
E3L031112
Internal ID
BDB031112
Molecular formula
C21H23F4N5O2
Molecular weight
453.440000
Exact mass
453.178788
XLogP
2.7703
TPSA
94.7100
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
KQDKXYWFBHTGIX-UIYGFSLZSA-N
SMILES
CC(O)(c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
Aliases
BDBM621142 (preferred) Fast-eluting diastereomer: 1,1,1-trifluoro-2-(3-(6-(((3S,4S)-4-fluoropiperidin-3-yl)amino)pyridin-2-yl)-7-methoxyimidazo[1,2-a]pyridin-6-yl)propan-2-ol (source_name) BDBM621142 (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:BDBM621142 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621142 Open - 10.7270/Q2QF8Z1P
PubChem CID169074537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031112/BDB031112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031112/BDB031112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031112/BDB031112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031112/BDB031112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031112/BDB031112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621142 IC50 0.8 nM Very high DOI: 10.7270/Q2QF8Z1P 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621142 IC50 2 nM Very high DOI: 10.7270/Q2QF8Z1P 1