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BDBM408620

E3L017435
Internal ID: BDB017435
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017435/BDB017435.sdf
Basic Properties
Compound ID
E3L017435
Internal ID
BDB017435
Molecular formula
C28H28N6O2
Molecular weight
480.572000
Exact mass
480.227374
XLogP
3.7627
TPSA
86.3800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
ZWVVQRZMRVRZFD-WNWQKLGWSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccnc(N5CCN(C)CC5)c4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408620 (preferred) (3R)-5-methoxy-2'-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408620 (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:BDBM408620 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408620 Open - 10.7270/Q2K939WH
PubChem CID58486209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccnc(N5CCN(C)CC5)c4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017435/BDB017435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017435/BDB017435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017435/BDB017435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017435/BDB017435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017435/BDB017435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408620 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1