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BDBM50044651

E3L044821
Internal ID: BDB044821
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044821/BDB044821.sdf
Basic Properties
Compound ID
E3L044821
Internal ID
BDB044821
Molecular formula
C29H26F2N4O2
Molecular weight
500.549000
Exact mass
500.202383
XLogP
5.7737
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JILOKERUAWMFHD-ZYHKEOPXSA-N
SMILES
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC(F)F)cc45)ccc23)cc1
Aliases
BDBM50044651 (preferred) (2'S,3R)-5-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM50044651 (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:BDBM50044651 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044651 Open - 10.7270/Q2K939WH
PubChem CID67955967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC(F)F)cc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044821/BDB044821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044821/BDB044821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044821/BDB044821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044821/BDB044821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044821/BDB044821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044651 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1