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BDBM347985

E3L016029
Internal ID: BDB016029
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016029/BDB016029.sdf
Basic Properties
Compound ID
E3L016029
Internal ID
BDB016029
Molecular formula
C24H26N8
Molecular weight
426.528000
Exact mass
426.228043
XLogP
2.6002
TPSA
76.6900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
OKSADBZHMRDLQH-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC5CNCC5C4)n3)c2)cn1
Aliases
BDBM347985 (preferred) 5-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (source_name) BDBM347985 (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:BDBM347985 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347985 Open - 10.7270/Q29S1T4F
PubChem CID121357880 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(N4CC5CNCC5C4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016029/BDB016029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016029/BDB016029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016029/BDB016029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016029/BDB016029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016029/BDB016029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347985 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1