< Back to small molecule database

BDBM375451

E3L016742
Internal ID: BDB016742
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016742/BDB016742.sdf
Basic Properties
Compound ID
E3L016742
Internal ID
BDB016742
Molecular formula
C25H20N4O
Molecular weight
392.462000
Exact mass
392.163711
XLogP
4.8141
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
YBWCJKVFARMIMA-TULZZHCESA-N
SMILES
Cc1cc(/C=C/c2n[nH]c3cc(C4C[C@@]45C(=O)Nc4ccccc45)ccc23)ccn1
Aliases
BDBM375451 (preferred) (3R)-2'-[3-[(E)-2-(2-methyl-4-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375451 (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:BDBM375451 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375451 Open - 10.7270/Q2K939WH
PubChem CID70905362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C/c2n[nH]c3cc(C4C[C@@]45C(=O)Nc4ccccc45)ccc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016742/BDB016742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016742/BDB016742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016742/BDB016742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016742/BDB016742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016742/BDB016742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375451 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1