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BDBM50102662

E3L045769
Internal ID: BDB045769
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045769/BDB045769.sdf
Basic Properties
Compound ID
E3L045769
Internal ID
BDB045769
Molecular formula
C23H20N4O3
Molecular weight
400.438000
Exact mass
400.153541
XLogP
4.6483
TPSA
96.3700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
FTPRXFGKAYDBGZ-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
Aliases
BDBM50102662 (preferred) N-[4-[(7-hydroxy-6-methoxy-2-methylquinazolin-4-yl)amino]phenyl]benzamide (source_name) BDBM50102662 (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:BDBM50102662 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102662 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID137083628 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(C)nc2cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045769/BDB045769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045769/BDB045769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045769/BDB045769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045769/BDB045769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045769/BDB045769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102662 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1