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N-(4-methoxybenzyl)benzofuro[2,3-b]pyridin-4-amine

E3L052918
Internal ID: BDB052918
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB052918/BDB052918.sdf
Basic Properties
Compound ID
E3L052918
Internal ID
BDB052918
Molecular formula
C19H16N2O2
Molecular weight
304.349000
Exact mass
304.121178
XLogP
4.6017
TPSA
47.2900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
Ki > 1000000.00000000 nM
2 activity record(s) imported
InChIKey
MNMQBQOLMHVBJT-UHFFFAOYSA-N
SMILES
COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
Aliases
BDBM50331612 (preferred) N-(4-methoxybenzyl)benzofuro[2,3-b]pyridin-4-amine (source_name) BDBM50331612 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50331612 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50331612 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50331612 Open - 10.1016/j.bmcl.2010.10.004 PMID: 21035334
PubChem CID50908681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052918/BDB052918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052918/BDB052918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052918/BDB052918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052918/BDB052918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052918/BDB052918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50331612 Ki >1000000 nM Low DOI: 10.1016/j.bmcl.2010.10.004
PMID: 21035334 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50331612 Ki >1000000 nM Low DOI: 10.1016/j.bmcl.2010.10.004
PMID: 21035334 		1