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BDBM50554129

E3L060462
Internal ID: BDB060462
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060462/BDB060462.sdf
Basic Properties
Compound ID
E3L060462
Internal ID
BDB060462
Molecular formula
C21H36N7O16P3
Molecular weight
735.474000
Exact mass
735.143138
XLogP
-1.5752
TPSA
346.5600
HBA / HBD
16 / 9
Rotatable bonds
17
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 160000.00000000 nM
1 activity record(s) imported
InChIKey
ILWZMFJBPIYQKW-FRSQKNERSA-N
SMILES
CCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O
Aliases
BDBM50554129 (preferred) BDBM50554129 (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:BDBM50554129 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554129 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 CCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060462/BDB060462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060462/BDB060462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060462/BDB060462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060462/BDB060462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060462/BDB060462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554129 IC50 160000 nM Low DOI: 10.1016/j.bmc.2020.115740
PMID: 33007553 		1