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BDBM50044652

E3L044822
Internal ID: BDB044822
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044822/BDB044822.sdf
Basic Properties
Compound ID
E3L044822
Internal ID
BDB044822
Molecular formula
C28H25FN4O
Molecular weight
452.533000
Exact mass
452.201240
XLogP
5.3114
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
MXHNOOPFCLFDID-QADLAGKFSA-N
SMILES
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)cc1
Aliases
BDBM50044652 (preferred) (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM50044652 (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:BDBM50044652 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044652 Open - 10.7270/Q2K939WH
PubChem CID58486277 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(F)cc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044822/BDB044822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044822/BDB044822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044822/BDB044822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044822/BDB044822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044822/BDB044822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044652 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1