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BDBM347936

E3L015980
Internal ID: BDB015980
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015980/BDB015980.sdf
Basic Properties
Compound ID
E3L015980
Internal ID
BDB015980
Molecular formula
C24H25F2N7
Molecular weight
449.509000
Exact mass
449.213950
XLogP
4.4261
TPSA
64.6600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
PEZAOZDZXLEDPV-UHFFFAOYSA-N
SMILES
CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1
Aliases
BDBM347936 (preferred) N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (source_name) BDBM347936 (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:BDBM347936 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347936 Open - 10.7270/Q29S1T4F
PubChem CID121357841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015980/BDB015980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015980/BDB015980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015980/BDB015980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015980/BDB015980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015980/BDB015980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347936 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1