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BDBM50418247

E3L055476
Internal ID: BDB055476
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055476/BDB055476.sdf
Basic Properties
Compound ID
E3L055476
Internal ID
BDB055476
Molecular formula
C23H24N8O
Molecular weight
428.500000
Exact mass
428.207307
XLogP
2.5831
TPSA
138.8400
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
YUJACPUEEGUFHA-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
Aliases
BDBM50418247 (preferred) N-{1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-3-piperidinyl}benzamide (source_name) BDBM50418247 (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:BDBM50418247 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418247 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055476/BDB055476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055476/BDB055476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055476/BDB055476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055476/BDB055476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055476/BDB055476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418247 IC50 1259 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1