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BDBM50239229

E3L049430
Internal ID: BDB049430
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB049430/BDB049430.sdf
Basic Properties
Compound ID
E3L049430
Internal ID
BDB049430
Molecular formula
C24H18N6
Molecular weight
390.450000
Exact mass
390.159295
XLogP
4.7609
TPSA
76.4800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 50000.00000000 nM
2 activity record(s) imported
InChIKey
UVJHJIXYGIZLLF-UHFFFAOYSA-N
SMILES
c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
Aliases
BDBM50239229 (preferred) 5-phenyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinazolin-4-amine (source_name) BDBM50239229 (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:BDBM50239229 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239229 Open - 10.7270/Q2QZ2F1C
PubChem CID51030636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049430/BDB049430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049430/BDB049430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049430/BDB049430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049430/BDB049430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049430/BDB049430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50239229 IC50 50000 nM Low DOI: 10.7270/Q2QZ2F1C 2 source records