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BDBM50271742

E3L050589
Internal ID: BDB050589
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050589/BDB050589.sdf
Basic Properties
Compound ID
E3L050589
Internal ID
BDB050589
Molecular formula
C27H26N4O2
Molecular weight
438.531000
Exact mass
438.205576
XLogP
4.7880
TPSA
74.1700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VNHQWALVICOHLD-UHFFFAOYSA-N
SMILES
Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
Aliases
BDBM50271742 (preferred) 4-[2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (source_name) BDBM50271742 (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:BDBM50271742 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271742 Open - 10.1016/j.bmcl.2018.03.034 PMID: 29653895
PubChem CID145960632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050589/BDB050589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050589/BDB050589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050589/BDB050589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050589/BDB050589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050589/BDB050589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50271742 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2018.03.034
PMID: 29653895 		1