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BDBM50102661

E3L045768
Internal ID: BDB045768
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045768/BDB045768.sdf
Basic Properties
Compound ID
E3L045768
Internal ID
BDB045768
Molecular formula
C22H18N4O3
Molecular weight
386.411000
Exact mass
386.137890
XLogP
4.3399
TPSA
96.3700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
FRAOYGZBTRQIIP-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
Aliases
BDBM50102661 (preferred) N-{4-[(7-Hydroxy-6-Methoxyquinazolin-4-Yl)amino]phenyl}benzamide (source_name) BDBM50102661 (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:BDBM50102661 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102661 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID135566704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045768/BDB045768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045768/BDB045768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045768/BDB045768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045768/BDB045768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045768/BDB045768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102661 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1