< Back to small molecule database

BDBM347867

E3L015911
Internal ID: BDB015911
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015911/BDB015911.sdf
Basic Properties
Compound ID
E3L015911
Internal ID
BDB015911
Molecular formula
C22H24N8O
Molecular weight
416.489000
Exact mass
416.207307
XLogP
2.4926
TPSA
102.5500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
JFBRUAXXSYEOLC-UHFFFAOYSA-N
SMILES
CC(=O)NCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1
Aliases
BDBM347867 (preferred) N-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide (source_name) BDBM347867 (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:BDBM347867 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347867 Open - 10.7270/Q29S1T4F
PubChem CID121360796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015911/BDB015911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015911/BDB015911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015911/BDB015911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015911/BDB015911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015911/BDB015911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347867 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1