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BDBM50503738

E3L058129
Internal ID: BDB058129
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058129/BDB058129.sdf
Basic Properties
Compound ID
E3L058129
Internal ID
BDB058129
Molecular formula
C33H35ClN8O5
Molecular weight
659.147000
Exact mass
658.241894
XLogP
6.9183
TPSA
174.6500
HBA / HBD
10 / 5
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
LPSBYKLLJOVSHM-UHFFFAOYSA-N
SMILES
CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1O
Aliases
BDBM50503738 (preferred) N-(2-chlorophenyl)-4-[[2-[4-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]anilino]-5-nitropyrimidin-4-yl]amino]benzamide (source_name) BDBM50503738 (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:BDBM50503738 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503738 Open - 10.1016/j.bmc.2018.11.006 PMID: 30502115
PubChem CID172050478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058129/BDB058129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058129/BDB058129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058129/BDB058129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058129/BDB058129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058129/BDB058129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50503738 IC50 5.5 nM Very high DOI: 10.1016/j.bmc.2018.11.006
PMID: 30502115 		1