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BDBM636007

E3L031805
Internal ID: BDB031805
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031805/BDB031805.sdf
Basic Properties
Compound ID
E3L031805
Internal ID
BDB031805
Molecular formula
C23H17F3N6O2
Molecular weight
466.423000
Exact mass
466.136508
XLogP
4.5228
TPSA
104.8200
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2005.00000000 nM
1 activity record(s) imported
InChIKey
BYEXQOSEDLPATP-WNSKOXEYSA-N
SMILES
Cc1ncc(OC(F)F)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)n1
Aliases
BDBM636007 (preferred) (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636007 (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:BDBM636007 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636007 Open - 10.7270/Q2SF319T
PubChem CID166128573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(OC(F)F)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031805/BDB031805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031805/BDB031805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031805/BDB031805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031805/BDB031805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031805/BDB031805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636007 IC50 2005 nM Low DOI: 10.7270/Q2SF319T 1