< Back to small molecule database

BDBM347978

E3L016022
Internal ID: BDB016022
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016022/BDB016022.sdf
Basic Properties
Compound ID
E3L016022
Internal ID
BDB016022
Molecular formula
C20H22N8O2S2
Molecular weight
470.584000
Exact mass
470.130714
XLogP
2.3321
TPSA
127.5800
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LVJGYLPHROZBJA-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCNS(C)(=O)=O)s1
Aliases
BDBM347978 (preferred) N-[2-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (source_name) BDBM347978 (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:BDBM347978 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347978 Open - 10.7270/Q29S1T4F
PubChem CID121357970 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)nc2NCCNS(C)(=O)=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016022/BDB016022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016022/BDB016022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016022/BDB016022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016022/BDB016022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016022/BDB016022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347978 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1