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BDBM621094

E3L031064
Internal ID: BDB031064
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031064/BDB031064.sdf
Basic Properties
Compound ID
E3L031064
Internal ID
BDB031064
Molecular formula
C17H18FN5O
Molecular weight
327.363000
Exact mass
327.149538
XLogP
2.1267
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
LRMVBIGTJPEQJI-JSGCOSHPSA-N
SMILES
COc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
Aliases
BDBM621094 (preferred) N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine (source_name) BDBM621094 (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:BDBM621094 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621094 Open - 10.7270/Q2QF8Z1P
PubChem CID163752818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031064/BDB031064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031064/BDB031064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031064/BDB031064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031064/BDB031064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031064/BDB031064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621094 IC50 62 nM High DOI: 10.7270/Q2QF8Z1P 1