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BDBM206142

E3L008398
Internal ID: BDB008398
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008398/BDB008398.sdf
Basic Properties
Compound ID
E3L008398
Internal ID
BDB008398
Molecular formula
C23H22N4O3
Molecular weight
402.454000
Exact mass
402.169191
XLogP
3.8171
TPSA
88.7500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 817.00000000 nM
1 activity record(s) imported
InChIKey
FQVCSBNTPQDQSS-UHFFFAOYSA-N
SMILES
O=C(Nc1cc2ccccc2cc1OC1CCC(O)CC1)c1cnn2cccnc12
Aliases
BDBM206142 (preferred) N-[3-(4-hydroxycyclohexyl)oxynaphthalen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206142 (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:BDBM206142 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206142 Open - 10.7270/Q2XG9PZ2
PubChem CID58056107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc2ccccc2cc1OC1CCC(O)CC1)c1cnn2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008398/BDB008398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008398/BDB008398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008398/BDB008398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008398/BDB008398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008398/BDB008398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206142 IC50 817 nM Moderate DOI: 10.7270/Q2XG9PZ2 1