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BDBM50554124

E3L060457
Internal ID: BDB060457
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060457/BDB060457.sdf
Basic Properties
Compound ID
E3L060457
Internal ID
BDB060457
Molecular formula
C21H30N6O9
Molecular weight
510.504000
Exact mass
510.207427
XLogP
-1.9726
TPSA
221.2400
HBA / HBD
13 / 5
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 1300000.00000000 nM
1 activity record(s) imported
InChIKey
CRRQEYMOTNZNCS-JJNNYRRPSA-N
SMILES
CNC(=O)[C@H](O)C(C)(C)COC(=O)CCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Aliases
BDBM50554124 (preferred) 1-O-[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutyl] butanedioate (source_name) BDBM50554124 (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:BDBM50554124 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554124 Open - 10.1016/j.bmc.2020.115740 PMID: 33007553
PubChem CID162650165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H](O)C(C)(C)COC(=O)CCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060457/BDB060457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060457/BDB060457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060457/BDB060457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060457/BDB060457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060457/BDB060457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554124 IC50 1300000 nM Low DOI: 10.1016/j.bmc.2020.115740
PMID: 33007553 		1