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BDBM621158

E3L031124
Internal ID: BDB031124
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031124/BDB031124.sdf
Basic Properties
Compound ID
E3L031124
Internal ID
BDB031124
Molecular formula
C19H18FN7
Molecular weight
363.400000
Exact mass
363.160772
XLogP
2.5082
TPSA
82.9300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
PDXCPPIXNVTKCI-ZFWWWQNUSA-N
SMILES
F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4ncc[nH]4)ccn23)n1
Aliases
BDBM621158 (preferred) N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-(1H-imidazol-2-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine (source_name) BDBM621158 (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:BDBM621158 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621158 Open - 10.7270/Q2QF8Z1P
PubChem CID163862662 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(-c2cnc3cc(-c4ncc[nH]4)ccn23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031124/BDB031124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031124/BDB031124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031124/BDB031124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031124/BDB031124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031124/BDB031124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621158 IC50 275 nM Moderate DOI: 10.7270/Q2QF8Z1P 1