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BDBM50102666

E3L045773
Internal ID: BDB045773
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045773/BDB045773.sdf
Basic Properties
Compound ID
E3L045773
Internal ID
BDB045773
Molecular formula
C22H19N5O3
Molecular weight
401.426000
Exact mass
401.148789
XLogP
3.9221
TPSA
122.3900
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
PHIBSMYTSFICFG-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
Aliases
BDBM50102666 (preferred) N-[4-[(2-amino-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl]benzamide (source_name) BDBM50102666 (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:BDBM50102666 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102666 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID137083629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045773/BDB045773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045773/BDB045773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045773/BDB045773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045773/BDB045773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045773/BDB045773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102666 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1