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BDBM50514923

E3L058646
Internal ID: BDB058646
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058646/BDB058646.sdf
Basic Properties
Compound ID
E3L058646
Internal ID
BDB058646
Molecular formula
C23H25N7O
Molecular weight
415.501000
Exact mass
415.212058
XLogP
3.5861
TPSA
78.6600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
AHYTYKPDDJPJKK-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCCC3)cc2n1
Aliases
BDBM50514923 (preferred) N-[2-(dimethylamino)-7-piperidin-1-ylquinolin-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50514923 (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:BDBM50514923 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514923 Open - 10.1021/acs.jmedchem.9b00439 PMID: 31082230
PubChem CID155555362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCCC3)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058646/BDB058646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058646/BDB058646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058646/BDB058646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058646/BDB058646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058646/BDB058646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50514923 Ki 500 nM Moderate DOI: 10.1021/acs.jmedchem.9b00439
PMID: 31082230 		1