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BDBM206120

E3L008389
Internal ID: BDB008389
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008389/BDB008389.sdf
Basic Properties
Compound ID
E3L008389
Internal ID
BDB008389
Molecular formula
C17H13N5O2
Molecular weight
319.324000
Exact mass
319.106925
XLogP
2.5384
TPSA
81.4100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
XSEHEVHSLWTPPE-UHFFFAOYSA-N
SMILES
COc1cc2ncccc2cc1NC(=O)c1cnn2cccnc12
Aliases
BDBM206120 (preferred) N-(7-Methoxy-6-quinolinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206120 (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:BDBM206120 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206120 Open - 10.1021/acs.jmedchem.9b00439 PMID: 31082230
PubChem CID58056265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncccc2cc1NC(=O)c1cnn2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008389/BDB008389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008389/BDB008389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008389/BDB008389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008389/BDB008389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008389/BDB008389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206120 Ki 2800 nM Low DOI: 10.1021/acs.jmedchem.9b00439
PMID: 31082230 		1