< Back to small molecule database

US10358436, Example A117

E3L017455
Internal ID: BDB017455
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017455/BDB017455.sdf
Basic Properties
Compound ID
E3L017455
Internal ID
BDB017455
Molecular formula
C28H27N5O3
Molecular weight
481.556000
Exact mass
481.211390
XLogP
3.9720
TPSA
103.3700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
UOUWRLIIMOCVBC-WNWQKLGWSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408701 (preferred) US10358436, Example A117 (source_name) BDBM408701 (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:BDBM408701 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408701 Open - 10.7270/Q2K939WH
PubChem CID67979025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017455/BDB017455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017455/BDB017455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017455/BDB017455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017455/BDB017455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017455/BDB017455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408701 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1