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BDBM348008

E3L016052
Internal ID: BDB016052
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016052/BDB016052.sdf
Basic Properties
Compound ID
E3L016052
Internal ID
BDB016052
Molecular formula
C20H18F3N7OS
Molecular weight
461.473000
Exact mass
461.124564
XLogP
3.7061
TPSA
101.6400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JEZMXSIDNJXCNH-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC(O)C(F)(F)F)s1
Aliases
BDBM348008 (preferred) 1,1,1-Trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol (source_name) BDBM348008 (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:BDBM348008 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348008 Open - 10.7270/Q29S1T4F
PubChem CID121357896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC(O)C(F)(F)F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016052/BDB016052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016052/BDB016052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016052/BDB016052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016052/BDB016052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016052/BDB016052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348008 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1