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BDBM347993

E3L016037
Internal ID: BDB016037
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016037/BDB016037.sdf
Basic Properties
Compound ID
E3L016037
Internal ID
BDB016037
Molecular formula
C25H28N8O2S
Molecular weight
504.620000
Exact mass
504.205593
XLogP
2.9214
TPSA
110.8300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QMQUBLYFSIGGEW-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5S(C)(=O)=O)n3)c2)cn1
Aliases
BDBM347993 (preferred) N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine (source_name) BDBM347993 (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:BDBM347993 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347993 Open - 10.7270/Q29S1T4F
PubChem CID121357885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5S(C)(=O)=O)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016037/BDB016037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016037/BDB016037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016037/BDB016037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016037/BDB016037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016037/BDB016037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347993 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1