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BDBM348064

E3L016108
Internal ID: BDB016108
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016108/BDB016108.sdf
Basic Properties
Compound ID
E3L016108
Internal ID
BDB016108
Molecular formula
C22H18F7N7
Molecular weight
513.421000
Exact mass
513.151191
XLogP
5.1894
TPSA
73.4500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
AFDWVDIRGUOXSE-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1
Aliases
BDBM348064 (preferred) N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (source_name) BDBM348064 (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:BDBM348064 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348064 Open - 10.7270/Q29S1T4F
PubChem CID121357941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016108/BDB016108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016108/BDB016108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016108/BDB016108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016108/BDB016108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016108/BDB016108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348064 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1