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Pacritinib

E3L048573
Internal ID: BDB048573
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB048573/BDB048573.sdf
Basic Properties
Compound ID
E3L048573
Internal ID
BDB048573
Molecular formula
C28H32N4O3
Molecular weight
472.589000
Exact mass
472.247441
XLogP
4.9648
TPSA
68.7400
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
HWXVIOGONBBTBY-ONEGZZNKSA-N
SMILES
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1
Aliases
BDBM50210177 (preferred) Pacritinib (source_name) BDBM50210177 (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:BDBM50210177 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50210177 Open - 10.7270/Q20P1467 PMID: 35923716
PubChem CID46216796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048573/BDB048573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048573/BDB048573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048573/BDB048573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048573/BDB048573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048573/BDB048573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50210177 IC50 40 nM High DOI: 10.7270/Q20P1467
PMID: 35923716 		1