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BDBM50341250

E3L053212
Internal ID: BDB053212
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053212/BDB053212.sdf
Basic Properties
Compound ID
E3L053212
Internal ID
BDB053212
Molecular formula
C24H34N8O
Molecular weight
450.591000
Exact mass
450.285558
XLogP
3.2937
TPSA
130.0500
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
PCTRICLZSMFSET-GDBMZVCRSA-N
SMILES
C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
Aliases
BDBM50341250 (preferred) N-{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}-N,3,3-trimethylbutanamide (source_name) BDBM50341250 (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:BDBM50341250 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341250 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053212/BDB053212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053212/BDB053212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053212/BDB053212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053212/BDB053212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053212/BDB053212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341250 IC50 63 nM High DOI: 10.1021/jm101527u
PMID: 21341675 		1