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BDBM375434

E3L016735
Internal ID: BDB016735
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016735/BDB016735.sdf
Basic Properties
Compound ID
E3L016735
Internal ID
BDB016735
Molecular formula
C31H30F2N4O2
Molecular weight
528.603000
Exact mass
528.233683
XLogP
6.2393
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
NJFORHDBRDOASF-XNRBFUAUSA-N
SMILES
CCN(CC)Cc1c(F)cc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1F
Aliases
BDBM375434 (preferred) (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375434 (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:BDBM375434 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375434 Open - 10.7270/Q2K939WH
PubChem CID58486325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)Cc1c(F)cc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016735/BDB016735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016735/BDB016735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016735/BDB016735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016735/BDB016735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016735/BDB016735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375434 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1