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BDBM347795

E3L015839
Internal ID: BDB015839
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015839/BDB015839.sdf
Basic Properties
Compound ID
E3L015839
Internal ID
BDB015839
Molecular formula
C23H24N6
Molecular weight
384.487000
Exact mass
384.206245
XLogP
3.9371
TPSA
60.5600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
GKZVYYXTCYAQFF-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1
Aliases
BDBM347795 (preferred) 2-[3-(1-Methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (source_name) BDBM347795 (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:BDBM347795 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347795 Open - 10.7270/Q29S1T4F
PubChem CID121347786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015839/BDB015839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015839/BDB015839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015839/BDB015839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015839/BDB015839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015839/BDB015839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347795 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1