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BDBM347900

E3L015944
Internal ID: BDB015944
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015944/BDB015944.sdf
Basic Properties
Compound ID
E3L015944
Internal ID
BDB015944
Molecular formula
C25H27N9O2S
Molecular weight
517.619000
Exact mass
517.200842
XLogP
1.9007
TPSA
133.9800
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
VTUODBRBWHKXAG-LJQANCHMSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
Aliases
BDBM347900 (preferred) [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (source_name) BDBM347900 (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:BDBM347900 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347900 Open - 10.7270/Q29S1T4F
PubChem CID121357804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015944/BDB015944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015944/BDB015944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015944/BDB015944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015944/BDB015944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015944/BDB015944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347900 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1