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BDBM50455356

E3L056929
Internal ID: BDB056929
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056929/BDB056929.sdf
Basic Properties
Compound ID
E3L056929
Internal ID
BDB056929
Molecular formula
C24H25N11O2S
Molecular weight
531.606000
Exact mass
531.191340
XLogP
1.8167
TPSA
140.8000
HBA / HBD
12 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
ZZOIXVRJVONVLW-UHFFFAOYSA-N
SMILES
CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
Aliases
BDBM50455356 (preferred) Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate (source_name) BDBM50455356 (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:BDBM50455356 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455356 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID145978300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056929/BDB056929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056929/BDB056929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056929/BDB056929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056929/BDB056929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056929/BDB056929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50455356 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1