< Back to small molecule database

BDBM375349

E3L016695
Internal ID: BDB016695
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016695/BDB016695.sdf
Basic Properties
Compound ID
E3L016695
Internal ID
BDB016695
Molecular formula
C28H28N4O3
Molecular weight
468.557000
Exact mass
468.216141
XLogP
4.5563
TPSA
79.4800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
TVJIKXZQJVMALM-FIPFOOKPSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(OCCN(C)C)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375349 (preferred) (2'S,3R)-2'-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375349 (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:BDBM375349 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375349 Open - 10.7270/Q2K939WH
PubChem CID58486144 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(OCCN(C)C)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016695/BDB016695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016695/BDB016695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016695/BDB016695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016695/BDB016695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016695/BDB016695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375349 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1