< Back to small molecule database

BDBM50256479

E3L050055
Internal ID: BDB050055
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050055/BDB050055.sdf
Basic Properties
Compound ID
E3L050055
Internal ID
BDB050055
Molecular formula
C43H45F2N9O4S
Molecular weight
821.955000
Exact mass
821.328328
XLogP
6.8494
TPSA
137.3000
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
59 / 8
Activity summary
IC50 > 9500.00000000 nM
1 activity record(s) imported
InChIKey
SKFDSQFYKXYVPS-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
Aliases
BDBM50256479 (preferred) BDBM50256479 (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:BDBM50256479 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256479 Open - 10.1016/j.bmcl.2008.11.058 PMID: 19101143
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050055/BDB050055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050055/BDB050055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050055/BDB050055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050055/BDB050055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050055/BDB050055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50256479 IC50 >9500 nM Low DOI: 10.1016/j.bmcl.2008.11.058
PMID: 19101143 		1