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BDBM50319620

E3L052535
Internal ID: BDB052535
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052535/BDB052535.sdf
Basic Properties
Compound ID
E3L052535
Internal ID
BDB052535
Molecular formula
C19H22N6OS
Molecular weight
382.493000
Exact mass
382.157580
XLogP
3.7200
TPSA
91.8300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
VEJCMMPVTMQFME-UHFFFAOYSA-N
SMILES
CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
Aliases
BDBM50319620 (preferred) N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide (source_name) BDBM50319620 (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:BDBM50319620 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319620 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID11646645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052535/BDB052535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052535/BDB052535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052535/BDB052535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052535/BDB052535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052535/BDB052535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319620 Ki 5 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1