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BDBM50183019

E3L047768
Internal ID: BDB047768
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047768/BDB047768.sdf
Basic Properties
Compound ID
E3L047768
Internal ID
BDB047768
Molecular formula
C28H30N6O3
Molecular weight
498.587000
Exact mass
498.237939
XLogP
4.6227
TPSA
102.6700
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SPYVZMIWNDEJND-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
Aliases
BDBM50183019 (preferred) BDBM50183019 (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:BDBM50183019 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50183019 Open - 10.1016/j.bmcl.2016.06.021 PMID: 27335255
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047768/BDB047768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047768/BDB047768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047768/BDB047768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047768/BDB047768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047768/BDB047768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50183019 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2016.06.021
PMID: 27335255 		1