< Back to small molecule database

BDBM375470

E3L016752
Internal ID: BDB016752
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016752/BDB016752.sdf
Basic Properties
Compound ID
E3L016752
Internal ID
BDB016752
Molecular formula
C32H31N5O3
Molecular weight
533.632000
Exact mass
533.242690
XLogP
4.5069
TPSA
90.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IQXPBGFVXVIFBB-HJLSKYEYSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(C(=O)N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375470 (preferred) (3R)-5-methoxy-2'-[3-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375470 (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:BDBM375470 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375470 Open - 10.7270/Q2KD216W
PubChem CID89967279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(C(=O)N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016752/BDB016752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016752/BDB016752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016752/BDB016752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016752/BDB016752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016752/BDB016752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375470 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1