< Back to small molecule database

BDBM375351

E3L016696
Internal ID: BDB016696
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016696/BDB016696.sdf
Basic Properties
Compound ID
E3L016696
Internal ID
BDB016696
Molecular formula
C28H26N4O2
Molecular weight
450.542000
Exact mass
450.205576
XLogP
4.6038
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
YMQBDSJOADYOTK-FIPFOOKPSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc5c(c4)CN(C)CC5)n[nH]c3c1)C(=O)N2
Aliases
BDBM375351 (preferred) (2'S,3R)-5-methoxy-2'-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375351 (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:BDBM375351 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375351 Open - 10.7270/Q2K939WH
PubChem CID58486368 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(-c4ccc5c(c4)CN(C)CC5)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016696/BDB016696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016696/BDB016696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016696/BDB016696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016696/BDB016696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016696/BDB016696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375351 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1