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Momelotinib

E3L051888
Internal ID: BDB051888
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051888/BDB051888.sdf
Basic Properties
Compound ID
E3L051888
Internal ID
BDB051888
Molecular formula
C23H22N6O2
Molecular weight
414.469000
Exact mass
414.180424
XLogP
2.9772
TPSA
103.1700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZVHNDZWQTBEVRY-UHFFFAOYSA-N
SMILES
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
Aliases
BDBM50311017 (preferred) Momelotinib (source_name) BDBM50311017 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311017 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311017 Open - 10.7270/Q2XD16DC PMID: 19295546
PubChem CID25062766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051888/BDB051888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051888/BDB051888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051888/BDB051888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051888/BDB051888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051888/BDB051888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50311017 IC50 >1000 nM Moderate DOI: 10.7270/Q2XD16DC
PMID: 19295546 		1