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BDBM50319622

E3L052537
Internal ID: BDB052537
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052537/BDB052537.sdf
Basic Properties
Compound ID
E3L052537
Internal ID
BDB052537
Molecular formula
C18H21N5O3S
Molecular weight
387.465000
Exact mass
387.136511
XLogP
3.7196
TPSA
90.4200
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
OTACRQCAOBRLAZ-UHFFFAOYSA-N
SMILES
CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
Aliases
BDBM50319622 (preferred) N,4-Dimethyl-5-(2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-yl)thiazol-2-amine (source_name) BDBM50319622 (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:BDBM50319622 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319622 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID11718021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052537/BDB052537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052537/BDB052537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052537/BDB052537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052537/BDB052537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052537/BDB052537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319622 Ki 1 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1