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BDBM50341244

E3L053206
Internal ID: BDB053206
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053206/BDB053206.sdf
Basic Properties
Compound ID
E3L053206
Internal ID
BDB053206
Molecular formula
C23H24N8O2
Molecular weight
444.499000
Exact mass
444.202222
XLogP
2.4167
TPSA
148.0700
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
JTGMDPHLGBACAV-YJYMSZOUSA-N
SMILES
C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
Aliases
BDBM50341244 (preferred) (2S,5R)-4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-N-phenyl-2-morpholinecarboxamide (source_name) BDBM50341244 (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:BDBM50341244 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341244 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46216155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053206/BDB053206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053206/BDB053206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053206/BDB053206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053206/BDB053206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053206/BDB053206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341244 IC50 200 nM Moderate DOI: 10.1021/jm101527u
PMID: 21341675 		1