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BDBM348045

E3L016089
Internal ID: BDB016089
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016089/BDB016089.sdf
Basic Properties
Compound ID
E3L016089
Internal ID
BDB016089
Molecular formula
C24H28N8O2S2
Molecular weight
524.676000
Exact mass
524.177664
XLogP
3.5970
TPSA
118.7900
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VIOGMLCMHMBTBR-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(S(C)(=O)=O)CC2)s1
Aliases
BDBM348045 (preferred) N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]-1-methylsulfonylazepan-4-amine (source_name) BDBM348045 (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:BDBM348045 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348045 Open - 10.7270/Q29S1T4F
PubChem CID121357927 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)nc2NC2CCCN(S(C)(=O)=O)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016089/BDB016089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016089/BDB016089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016089/BDB016089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016089/BDB016089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016089/BDB016089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348045 IC50 <100 nM High DOI: 10.7270/Q29S1T4F 1