< Back to small molecule database

US9938257, Example 7

E3L017320
Internal ID: BDB017320
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017320/BDB017320.sdf
Basic Properties
Compound ID
E3L017320
Internal ID
BDB017320
Molecular formula
C22H22ClN9O
Molecular weight
463.933000
Exact mass
463.163584
XLogP
3.0169
TPSA
124.6500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
SUFQAOLKAMDVKJ-UHFFFAOYSA-N
SMILES
N#CCC(=O)N1CC2CC(Nc3nc(Nc4cnn(-c5ccccn5)c4)ncc3Cl)CC2C1
Aliases
BDBM387171 (preferred) US9938257, Example 7 (source_name) BDBM387171 (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:BDBM387171 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387171 Open - 10.7270/Q2X350S7
PubChem CID126665268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCC(=O)N1CC2CC(Nc3nc(Nc4cnn(-c5ccccn5)c4)ncc3Cl)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017320/BDB017320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017320/BDB017320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017320/BDB017320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017320/BDB017320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017320/BDB017320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387171 IC50 8 nM Very high DOI: 10.7270/Q2X350S7 1