< Back to small molecule database

BDBM50059440

E3L045069
Internal ID: BDB045069
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045069/BDB045069.sdf
Basic Properties
Compound ID
E3L045069
Internal ID
BDB045069
Molecular formula
C29H29N5O6S
Molecular weight
575.647000
Exact mass
575.183855
XLogP
5.4432
TPSA
142.5500
HBA / HBD
9 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
VKVBESYYODLWDZ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)OC(C)(C)C)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
Aliases
BDBM50059440 (preferred) 6-O-tert-butyl 3-O-ethyl 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-oxo-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b][1,7]naphthyridine-3,6-dicarboxylate (source_name) BDBM50059440 (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:BDBM50059440 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059440 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID118725530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)OC(C)(C)C)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045069/BDB045069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045069/BDB045069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045069/BDB045069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045069/BDB045069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045069/BDB045069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059440 IC50 6 nM Very high DOI: 10.1021/jm501326k
PMID: 25369539 		1