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BDBM206096

E3L008375
Internal ID: BDB008375
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008375/BDB008375.sdf
Basic Properties
Compound ID
E3L008375
Internal ID
BDB008375
Molecular formula
C17H13N5O3
Molecular weight
335.323000
Exact mass
335.101839
XLogP
2.2440
TPSA
101.6400
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
UJFKYOVASOKVMM-UHFFFAOYSA-N
SMILES
COc1cc2ncccc2cc1NC(=O)c1cnn2cc(O)cnc12
Aliases
BDBM206096 (preferred) 6-hydroxy-N-(7-methoxyquinolin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206096 (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:BDBM206096 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206096 Open - 10.7270/Q2XG9PZ2
PubChem CID58056281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncccc2cc1NC(=O)c1cnn2cc(O)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008375/BDB008375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008375/BDB008375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008375/BDB008375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008375/BDB008375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008375/BDB008375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206096 IC50 200 nM Moderate DOI: 10.7270/Q2XG9PZ2 1