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BDBM50601440

E3L062390
Internal ID: BDB062390
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB062390/BDB062390.sdf
Basic Properties
Compound ID
E3L062390
Internal ID
BDB062390
Molecular formula
C21H23N7O
Molecular weight
389.463000
Exact mass
389.196408
XLogP
2.5792
TPSA
81.3000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
IALDYVNFZAPNJV-UHFFFAOYSA-N
SMILES
COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
Aliases
BDBM50601440 (preferred) 6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-pyrrolidin-3-ylpyridin-2-amine (source_name) BDBM50601440 (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:BDBM50601440 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601440 Open - 10.7270/Q25Q515Z PMID: 33719439
PubChem CID134284285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062390/BDB062390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062390/BDB062390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062390/BDB062390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062390/BDB062390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062390/BDB062390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50601440 IC50 23 nM High DOI: 10.7270/Q25Q515Z
PMID: 33719439 		1