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BDBM50277585

E3L050782
Internal ID: BDB050782
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050782/BDB050782.sdf
Basic Properties
Compound ID
E3L050782
Internal ID
BDB050782
Molecular formula
C20H18N6OS
Molecular weight
390.472000
Exact mass
390.126280
XLogP
4.5145
TPSA
95.5900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
KHDLZWDZNAKTKK-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Aliases
BDBM50277585 (preferred) N-(4-(4-(3-methyl-1H-pyrazol-5-ylamino)quinazolin-2-ylthio)phenyl)acetamide (source_name) BDBM50277585 (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:BDBM50277585 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277585 Open - 10.1016/j.bmcl.2009.04.136; 10.1021/jm8012129 PMID: 19447622; 19320489
PubChem CID10200408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050782/BDB050782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050782/BDB050782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050782/BDB050782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050782/BDB050782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050782/BDB050782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277585 Ki 4 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277585 Ki 4 nM Very high DOI: 10.1021/jm8012129
PMID: 19320489 		1