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BDBM50571039

E3L060892
Internal ID: BDB060892
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060892/BDB060892.sdf
Basic Properties
Compound ID
E3L060892
Internal ID
BDB060892
Molecular formula
C32H38N8O2
Molecular weight
566.710000
Exact mass
566.311772
XLogP
6.5641
TPSA
127.4100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
XHKFYFCKCXKVPO-XMMPIXPASA-N
SMILES
Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
Aliases
BDBM50571039 (preferred) BDBM50571039 (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:BDBM50571039 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571039 Open - 10.1016/j.bmc.2021.116163 PMID: 33932711
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060892/BDB060892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060892/BDB060892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060892/BDB060892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060892/BDB060892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060892/BDB060892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50571039 IC50 60 nM High DOI: 10.1016/j.bmc.2021.116163
PMID: 33932711 		1