< Back to small molecule database

BDBM347891

E3L015935
Internal ID: BDB015935
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015935/BDB015935.sdf
Basic Properties
Compound ID
E3L015935
Internal ID
BDB015935
Molecular formula
C22H25N7O
Molecular weight
403.490000
Exact mass
403.212058
XLogP
3.1290
TPSA
93.6800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NCYQWMIDVYIEBP-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCCO)n3)c2)cn1
Aliases
BDBM347891 (preferred) 4-[[5-(1-Methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol (source_name) BDBM347891 (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:BDBM347891 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347891 Open - 10.7270/Q29S1T4F
PubChem CID121357797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCCO)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015935/BDB015935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015935/BDB015935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015935/BDB015935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015935/BDB015935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015935/BDB015935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347891 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1