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BDBM50256478

E3L050054
Internal ID: BDB050054
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050054/BDB050054.sdf
Basic Properties
Compound ID
E3L050054
Internal ID
BDB050054
Molecular formula
C41H41F2N9O4S
Molecular weight
793.901000
Exact mass
793.297028
XLogP
6.2870
TPSA
137.3000
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
HMXWMMRCKSDFCV-UHFFFAOYSA-N
SMILES
COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
Aliases
BDBM50256478 (preferred) N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide (source_name) BDBM50256478 (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:BDBM50256478 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256478 Open - 10.1016/j.bmcl.2008.11.058 PMID: 19101143
PubChem CID25124150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050054/BDB050054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050054/BDB050054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050054/BDB050054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050054/BDB050054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050054/BDB050054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50256478 IC50 1600 nM Low DOI: 10.1016/j.bmcl.2008.11.058
PMID: 19101143 		1