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BDBM347814

E3L015858
Internal ID: BDB015858
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015858/BDB015858.sdf
Basic Properties
Compound ID
E3L015858
Internal ID
BDB015858
Molecular formula
C26H29N9O2S
Molecular weight
531.646000
Exact mass
531.216492
XLogP
2.4333
TPSA
133.9800
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IRNDZHQEVMLLSR-GFOWMXPYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NC4CCCNC4)n3)c2)cn1
Aliases
BDBM347814 (preferred) [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone (source_name) BDBM347814 (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:BDBM347814 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347814 Open - 10.7270/Q29S1T4F
PubChem CID121347848 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(NC4CCCNC4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015858/BDB015858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015858/BDB015858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015858/BDB015858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015858/BDB015858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015858/BDB015858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347814 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1