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BDBM636015

E3L031813
Internal ID: BDB031813
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031813/BDB031813.sdf
Basic Properties
Compound ID
E3L031813
Internal ID
BDB031813
Molecular formula
C23H16F4N6O2
Molecular weight
484.413000
Exact mass
484.127087
XLogP
4.6619
TPSA
104.8200
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1239.00000000 nM
1 activity record(s) imported
InChIKey
OSZYQQFLZMXEML-PSLXWICFSA-N
SMILES
Cc1ncc(OC(F)F)c(Nc2n[nH]c3c(F)c([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)n1
Aliases
BDBM636015 (preferred) (2'R,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-7-fluoro-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636015 (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:BDBM636015 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636015 Open - 10.7270/Q2SF319T
PubChem CID166128669 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]c3c(F)c([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/BDB031813/BDB031813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031813/BDB031813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031813/BDB031813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031813/BDB031813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031813/BDB031813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636015 IC50 1239 nM Low DOI: 10.7270/Q2SF319T 1