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BDBM348002

E3L016046
Internal ID: BDB016046
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016046/BDB016046.sdf
Basic Properties
Compound ID
E3L016046
Internal ID
BDB016046
Molecular formula
C24H28N8S
Molecular weight
460.611000
Exact mass
460.215764
XLogP
4.3499
TPSA
93.4400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PSLJDZUBNJDMJP-UHFFFAOYSA-N
SMILES
CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C2CCNCC2)s1
Aliases
BDBM348002 (preferred) 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine (source_name) BDBM348002 (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:BDBM348002 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348002 Open - 10.7270/Q29S1T4F
PubChem CID121357888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C2CCNCC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016046/BDB016046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016046/BDB016046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016046/BDB016046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016046/BDB016046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016046/BDB016046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348002 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1