< Back to small molecule database

BDBM347817

E3L015861
Internal ID: BDB015861
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015861/BDB015861.sdf
Basic Properties
Compound ID
E3L015861
Internal ID
BDB015861
Molecular formula
C24H22F3N5O
Molecular weight
453.468000
Exact mass
453.177645
XLogP
5.3829
TPSA
57.7600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
KPNWQXHBZBTLOB-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3cc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)cn3)c2)cn1
Aliases
BDBM347817 (preferred) 2-[3-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-5-[1-(tetrahydro-pyran-4-yl)-1H-pyrazol-4-yl]-4-trifluoromethyl-pyridine (source_name) BDBM347817 (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:BDBM347817 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347817 Open - 10.7270/Q29S1T4F
PubChem CID121347799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3cc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)cn3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015861/BDB015861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015861/BDB015861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015861/BDB015861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015861/BDB015861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015861/BDB015861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347817 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1