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BDBM50102667

E3L045774
Internal ID: BDB045774
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045774/BDB045774.sdf
Basic Properties
Compound ID
E3L045774
Internal ID
BDB045774
Molecular formula
C29H26N6O3
Molecular weight
506.566000
Exact mass
506.206639
XLogP
5.3895
TPSA
121.2900
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
LCHQFTFHRSXLRC-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
Aliases
BDBM50102667 (preferred) N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide (source_name) BDBM50102667 (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:BDBM50102667 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102667 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID137083630 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(NCCc3ccccn3)nc2cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045774/BDB045774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045774/BDB045774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045774/BDB045774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045774/BDB045774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045774/BDB045774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102667 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1