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BDBM50327925

E3L052727
Internal ID: BDB052727
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052727/BDB052727.sdf
Basic Properties
Compound ID
E3L052727
Internal ID
BDB052727
Molecular formula
C29H32N6O4S
Molecular weight
560.680000
Exact mass
560.220575
XLogP
3.5166
TPSA
111.8200
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
IIYYQOZHFJZHJP-XMMPIXPASA-N
SMILES
O=C(Nc1[nH]nc2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
Aliases
BDBM50327925 (preferred) 3-[(4-morpholin-4-ylbenzoyl)amino]-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (source_name) BDBM50327925 (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:BDBM50327925 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327925 Open - 10.1016/j.bmc.2010.07.048 PMID: 20817473
PubChem CID11847342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1[nH]nc2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052727/BDB052727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052727/BDB052727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052727/BDB052727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052727/BDB052727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052727/BDB052727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327925 IC50 25 nM High DOI: 10.1016/j.bmc.2010.07.048
PMID: 20817473 		1