< Back to small molecule database

BDBM50059455

E3L045084
Internal ID: BDB045084
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045084/BDB045084.sdf
Basic Properties
Compound ID
E3L045084
Internal ID
BDB045084
Molecular formula
C22H18N4O2S
Molecular weight
402.479000
Exact mass
402.115047
XLogP
5.1997
TPSA
86.7100
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 6
Activity summary
IC50 unknown 377.00000000 nM
1 activity record(s) imported
InChIKey
TYGGXVLXMOVTBS-UHFFFAOYSA-N
SMILES
O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2
Aliases
BDBM50059455 (preferred) 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one (source_name) BDBM50059455 (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:BDBM50059455 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059455 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID118725516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045084/BDB045084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045084/BDB045084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045084/BDB045084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045084/BDB045084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045084/BDB045084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059455 IC50 377 nM Moderate DOI: 10.1021/jm501326k
PMID: 25369539 		1