< Back to small molecule database

BDBM50324256

E3L052634
Internal ID: BDB052634
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052634/BDB052634.sdf
Basic Properties
Compound ID
E3L052634
Internal ID
BDB052634
Molecular formula
C27H23N3O5
Molecular weight
469.497000
Exact mass
469.163771
XLogP
4.2959
TPSA
128.3600
HBA / HBD
4 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
IXFFKZZYPDDTIP-UHFFFAOYSA-N
SMILES
O=C(O)CCc1c(C=C2C(=O)Nc3ccc(NC(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324256 (preferred) 3-[2-[(5-benzamido-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324256 (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:BDBM50324256 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324256 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID75253128 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(NC(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052634/BDB052634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052634/BDB052634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052634/BDB052634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052634/BDB052634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052634/BDB052634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324256 IC50 720 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1