< Back to small molecule database

BDBM50466803

E3L057321
Internal ID: BDB057321
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057321/BDB057321.sdf
Basic Properties
Compound ID
E3L057321
Internal ID
BDB057321
Molecular formula
C28H21N7OS
Molecular weight
503.591000
Exact mass
503.152829
XLogP
6.6368
TPSA
111.7300
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
IVUGFMLRJOCGAS-UHFFFAOYSA-N
SMILES
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
Aliases
BDBM50466803 (preferred) N-(4-((3-(2-Amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine (source_name) BDBM50466803 (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:BDBM50466803 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466803 Open - 10.1016/j.ejmech.2017.08.045 PMID: 28918096
PubChem CID24856041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057321/BDB057321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057321/BDB057321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057321/BDB057321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057321/BDB057321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057321/BDB057321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466803 IC50 5 nM Very high DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1