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BDBM50324266

E3L052644
Internal ID: BDB052644
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052644/BDB052644.sdf
Basic Properties
Compound ID
E3L052644
Internal ID
BDB052644
Molecular formula
C24H25N3O7S
Molecular weight
499.545000
Exact mass
499.141321
XLogP
2.0645
TPSA
145.8700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
HXIVCBZYBQNXPZ-UHFFFAOYSA-N
SMILES
O=C(O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324266 (preferred) 3-[2-[(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324266 (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:BDBM50324266 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324266 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68792250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052644/BDB052644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052644/BDB052644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052644/BDB052644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052644/BDB052644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052644/BDB052644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324266 IC50 29 nM High DOI: 10.1021/jm1001869
PMID: 20681538 		1