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BDBM50554128

E3L060461
Internal ID: BDB060461
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060461/BDB060461.sdf
Basic Properties
Compound ID
E3L060461
Internal ID
BDB060461
Molecular formula
C21H35N7O13P2S
Molecular weight
687.562000
Exact mass
687.148878
XLogP
-1.7823
TPSA
300.0300
HBA / HBD
16 / 9
Rotatable bonds
16
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
KDTSHFARGAKYJN-FRSQKNERSA-N
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H](O)C(=O)NCCC(=O)NCCS
Aliases
BDBM50554128 (preferred) BDBM50554128 (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:BDBM50554128 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554128 Open - 10.1016/j.bmc.2020.115740 PMID: 33007553
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H](O)C(=O)NCCC(=O)NCCS keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060461/BDB060461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060461/BDB060461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060461/BDB060461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060461/BDB060461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060461/BDB060461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554128 IC50 17000 nM Low DOI: 10.1016/j.bmc.2020.115740
PMID: 33007553 		1