< Back to small molecule database

BDBM621153

E3L031121
Internal ID: BDB031121
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031121/BDB031121.sdf
Basic Properties
Compound ID
E3L031121
Internal ID
BDB031121
Molecular formula
C19H19F4N5O
Molecular weight
409.387000
Exact mass
409.152573
XLogP
2.8879
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
PFTAJGZYJHDZOW-OHASFMIRSA-N
SMILES
CC(O)(c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1)C(F)(F)F
Aliases
BDBM621153 (preferred) Fast-eluting diastereomer: 1,1,1-trifluoro-2-(3-(6-(((3S,4S)-4-fluoropyrrolidin-3-yl)amino)pyridin-2-yl)imidazo[1,2-a]pyridin-6-yl)propan-2-ol (source_name) BDBM621153 (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:BDBM621153 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621153 Open - 10.7270/Q2QF8Z1P
PubChem CID166961626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031121/BDB031121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031121/BDB031121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031121/BDB031121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031121/BDB031121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031121/BDB031121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621153 IC50 2 nM Very high DOI: 10.7270/Q2QF8Z1P 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621153 IC50 96 nM High DOI: 10.7270/Q2QF8Z1P 1