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BDBM375318

E3L016678
Internal ID: BDB016678
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016678/BDB016678.sdf
Basic Properties
Compound ID
E3L016678
Internal ID
BDB016678
Molecular formula
C29H29N5O2
Molecular weight
479.584000
Exact mass
479.232125
XLogP
4.3677
TPSA
73.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZSMPGSBOZTVRAJ-OUTSHDOLSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375318 (preferred) (1R,2S)-5'-methoxy-2-(3-(4-(4-methylpiperazin-1-yl)phenyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one (source_name) BDBM375318 (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:BDBM375318 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375318 Open - 10.1016/j.bmcl.2016.08.063 PMID: 27592744
PubChem CID58486186 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(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016678/BDB016678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016678/BDB016678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016678/BDB016678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016678/BDB016678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016678/BDB016678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375318 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2016.08.063
PMID: 27592744 		1