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Cyc-116

E3L050780
Internal ID: BDB050780
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050780/BDB050780.sdf
Basic Properties
Compound ID
E3L050780
Internal ID
BDB050780
Molecular formula
C18H20N6OS
Molecular weight
368.466000
Exact mass
368.141930
XLogP
3.0709
TPSA
89.1900
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 8.00000000 nM
3 activity record(s) imported
InChIKey
GPSZYOIFQZPWEJ-UHFFFAOYSA-N
SMILES
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
Aliases
BDBM50277583 (preferred) Cyc-116 (source_name) BDBM50277583 (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:BDBM50277583 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277583 Open - 10.1021/jm901913s; 10.1021/jm8012129; 10.7270/Q2FF3XF8 PMID: 20462263; 19320489; 35167283
PubChem CID6420138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050780/BDB050780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050780/BDB050780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050780/BDB050780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050780/BDB050780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050780/BDB050780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277583 IC50 8 nM Very high DOI: 10.7270/Q2FF3XF8
PMID: 35167283 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277583 IC50 44 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277583 Ki 8 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1