< Back to small molecule database

US9907800, Example A127

E3L016725
Internal ID: BDB016725
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016725/BDB016725.sdf
Basic Properties
Compound ID
E3L016725
Internal ID
BDB016725
Molecular formula
C30H31N5O2
Molecular weight
493.611000
Exact mass
493.247775
XLogP
4.7562
TPSA
73.4900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
DUQGAERJZZAWAG-GTCJMHBKSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CC[C@@H](N(C)C)C5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375415 (preferred) US9907800, Example A127 (source_name) BDBM375415 (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:BDBM375415 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375415 Open - 10.7270/Q2K939WH
PubChem CID58486334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CC[C@@H](N(C)C)C5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016725/BDB016725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016725/BDB016725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016725/BDB016725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016725/BDB016725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016725/BDB016725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375415 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1