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BDBM50341241

E3L053203
Internal ID: BDB053203
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053203/BDB053203.sdf
Basic Properties
Compound ID
E3L053203
Internal ID
BDB053203
Molecular formula
C25H28N8O
Molecular weight
456.554000
Exact mass
456.238608
XLogP
3.8874
TPSA
124.8500
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
FBHNLBFMQWTPTN-WBVHZDCISA-N
SMILES
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
Aliases
BDBM50341241 (preferred) (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide (source_name) BDBM50341241 (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:BDBM50341241 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341241 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46215816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053203/BDB053203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053203/BDB053203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053203/BDB053203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053203/BDB053203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053203/BDB053203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341241 IC50 <10000 nM Uncertain DOI: 10.1021/jm101527u
PMID: 21341675 		1