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BDBM621088

E3L031058
Internal ID: BDB031058
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031058/BDB031058.sdf
Basic Properties
Compound ID
E3L031058
Internal ID
BDB031058
Molecular formula
C20H22F3N5O
Molecular weight
405.424000
Exact mass
405.177645
XLogP
3.0138
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
MMKIEBBLOVSLAS-WFASDCNBSA-N
SMILES
CC(C)(O)c1ccc2ncc(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)n2c1
Aliases
BDBM621088 (preferred) 2-(3-(3,5-difluoro-6-(((3S,4S)-4-fluoro-piperidin-3-yl)-amino)pyridin-2-yl)-imidazo[1,2-a]-pyridin-6-yl)propan-2-ol (source_name) BDBM621088 (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:BDBM621088 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621088 Open - 10.7270/Q2QF8Z1P
PubChem CID166961716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2ncc(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031058/BDB031058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031058/BDB031058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031058/BDB031058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031058/BDB031058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031058/BDB031058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621088 IC50 28 nM High DOI: 10.7270/Q2QF8Z1P 1