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US9938257, Example 45

E3L017339
Internal ID: BDB017339
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017339/BDB017339.sdf
Basic Properties
Compound ID
E3L017339
Internal ID
BDB017339
Molecular formula
C19H29ClN8O3S
Molecular weight
485.014000
Exact mass
484.177185
XLogP
1.4275
TPSA
137.3000
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
NRTFVVVPFDOHFK-UHFFFAOYSA-N
SMILES
CCNS(=O)(=O)N1CC2CC(Nc3nc(Nc4cnn(CC(C)O)c4)ncc3Cl)CC2C1
Aliases
BDBM387192 (preferred) US9938257, Example 45 (source_name) BDBM387192 (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:BDBM387192 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387192 Open - 10.7270/Q2X350S7
PubChem CID126665313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNS(=O)(=O)N1CC2CC(Nc3nc(Nc4cnn(CC(C)O)c4)ncc3Cl)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017339/BDB017339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017339/BDB017339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017339/BDB017339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017339/BDB017339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017339/BDB017339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387192 IC50 5 nM Very high DOI: 10.7270/Q2X350S7 1