< Back to small molecule database

BDBM347811

E3L015855
Internal ID: BDB015855
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015855/BDB015855.sdf
Basic Properties
Compound ID
E3L015855
Internal ID
BDB015855
Molecular formula
C22H24N8S
Molecular weight
432.557000
Exact mass
432.184464
XLogP
3.5349
TPSA
93.4400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
HOBBAZIZPRIAGI-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
Aliases
BDBM347811 (preferred) 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine (source_name) BDBM347811 (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:BDBM347811 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347811 Open - 10.7270/Q29S1T4F
PubChem CID121347708 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)nc2NC2CCCNC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015855/BDB015855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015855/BDB015855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015855/BDB015855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015855/BDB015855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015855/BDB015855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347811 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1