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BDBM347913

E3L015957
Internal ID: BDB015957
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015957/BDB015957.sdf
Basic Properties
Compound ID
E3L015957
Internal ID
BDB015957
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
3.1454
TPSA
82.6800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
MRHACWXWDJTBGE-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOC4)n3)c2)cn1
Aliases
BDBM347913 (preferred) 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (source_name) BDBM347913 (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:BDBM347913 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347913 Open - 10.7270/Q29S1T4F
PubChem CID121357820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOC4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015957/BDB015957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015957/BDB015957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015957/BDB015957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015957/BDB015957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015957/BDB015957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347913 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1