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BDBM50044675

E3L044839
Internal ID: BDB044839
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044839/BDB044839.sdf
Basic Properties
Compound ID
E3L044839
Internal ID
BDB044839
Molecular formula
C30H28N4O2
Molecular weight
476.580000
Exact mass
476.221226
XLogP
4.9429
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
RBNRSVPXZPBXCD-LUCHDKOYSA-N
SMILES
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
Aliases
BDBM50044675 (preferred) rel-(1R,2S)-2-(3-((1E)-2-(4-(4-Morpholinylmethyl)phenyl)ethenyl)-1H-indazol-6-yl)spiro(cyclopropane-1,3'-(3H)indol)-2'(1'H)-one (source_name) BDBM50044675 (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:BDBM50044675 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044675 Open - 10.7270/Q2KD216W; 10.7270/Q2K939WH
PubChem CID58486169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044839/BDB044839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044839/BDB044839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044839/BDB044839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044839/BDB044839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044839/BDB044839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044675 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044675 IC50 <100 nM High DOI: 10.7270/Q2K939WH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044675 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1