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BDBM375331

E3L016685
Internal ID: BDB016685
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016685/BDB016685.sdf
Basic Properties
Compound ID
E3L016685
Internal ID
BDB016685
Molecular formula
C32H32N4O3
Molecular weight
520.633000
Exact mass
520.247441
XLogP
4.9940
TPSA
79.4800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
XAWWDXITYFPCFQ-DSVNHOSOSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CCN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375331 (preferred) (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375331 (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:BDBM375331 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375331 Open - 10.7270/Q2KD216W; 10.7270/Q2K939WH
PubChem CID58486135 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(/C=C/c4ccc(CCN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016685/BDB016685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016685/BDB016685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016685/BDB016685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016685/BDB016685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016685/BDB016685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375331 IC50 <100 nM High DOI: 10.7270/Q2K939WH 2 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375331 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375331 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1