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BDBM347815

E3L015859
Internal ID: BDB015859
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015859/BDB015859.sdf
Basic Properties
Compound ID
E3L015859
Internal ID
BDB015859
Molecular formula
C25H27N7O2S
Molecular weight
489.605000
Exact mass
489.194694
XLogP
3.6947
TPSA
109.0600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
HUECEENCGGTSJN-IBGZPJMESA-N
SMILES
CC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1
Aliases
BDBM347815 (preferred) [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone (source_name) BDBM347815 (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:BDBM347815 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347815 Open - 10.7270/Q29S1T4F
PubChem CID121357734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015859/BDB015859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015859/BDB015859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015859/BDB015859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015859/BDB015859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015859/BDB015859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347815 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1