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BDBM375334

E3L016688
Internal ID: BDB016688
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016688/BDB016688.sdf
Basic Properties
Compound ID
E3L016688
Internal ID
BDB016688
Molecular formula
C26H18N4O
Molecular weight
402.457000
Exact mass
402.148061
XLogP
4.9824
TPSA
81.5700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
ZZZRFDJBEAXMTI-CRERWDRJSA-N
SMILES
N#Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
Aliases
BDBM375334 (preferred) 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile (source_name) BDBM375334 (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:BDBM375334 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375334 Open - 10.7270/Q2K939WH
PubChem CID67445795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016688/BDB016688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016688/BDB016688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016688/BDB016688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016688/BDB016688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016688/BDB016688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375334 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1