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BDBM50327928

E3L052730
Internal ID: BDB052730
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052730/BDB052730.sdf
Basic Properties
Compound ID
E3L052730
Internal ID
BDB052730
Molecular formula
C27H30N6O2S
Molecular weight
502.644000
Exact mass
502.215095
XLogP
4.5096
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
BGKRQXRINOKEMF-OAQYLSRUSA-N
SMILES
CC[C@@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
Aliases
BDBM50327928 (preferred) 3-({[4-(4-Methylpiperazin-1-YL)phenyl]carbonyl}amino)-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-C]pyrazole-5-carboxamide (source_name) BDBM50327928 (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:BDBM50327928 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327928 Open - 10.1016/j.bmc.2010.07.048 PMID: 20817473
PubChem CID11846878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052730/BDB052730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052730/BDB052730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052730/BDB052730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052730/BDB052730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052730/BDB052730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327928 IC50 9 nM Very high DOI: 10.1016/j.bmc.2010.07.048
PMID: 20817473 		1