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BDBM347884

E3L015928
Internal ID: BDB015928
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015928/BDB015928.sdf
Basic Properties
Compound ID
E3L015928
Internal ID
BDB015928
Molecular formula
C22H21F2N7
Molecular weight
421.455000
Exact mass
421.182650
XLogP
4.1542
TPSA
73.4500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
AWDSDQZZQPXLTB-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(F)(F)C4)n3)c2)cn1
Aliases
BDBM347884 (preferred) N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (source_name) BDBM347884 (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:BDBM347884 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347884 Open - 10.7270/Q29S1T4F
PubChem CID121357791 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(NC4CC(F)(F)C4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015928/BDB015928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015928/BDB015928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015928/BDB015928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015928/BDB015928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015928/BDB015928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347884 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1