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Pha-680632

E3L057324
Internal ID: BDB057324
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057324/BDB057324.sdf
Basic Properties
Compound ID
E3L057324
Internal ID
BDB057324
Molecular formula
C28H35N7O2
Molecular weight
501.635000
Exact mass
501.285223
XLogP
4.0863
TPSA
96.6000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
OBWNXGOQPLDDPS-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
Aliases
BDBM50466806 (preferred) Pha-680632 (source_name) BDBM50466806 (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:BDBM50466806 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466806 Open - 10.1016/j.ejmech.2017.08.045; 10.7270/Q24T6Q4W; 10.7270/Q2W95FZM PMID: 28918096; 17026809; 17575233
PubChem CID11249084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057324/BDB057324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057324/BDB057324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057324/BDB057324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057324/BDB057324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057324/BDB057324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466806 IC50 27 nM High DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466806 IC50 27 nM High DOI: 10.7270/Q2W95FZM
PMID: 17575233 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466806 IC50 27 nM High DOI: 10.7270/Q24T6Q4W
PMID: 17026809 		1