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BDBM50198052

E3L048263
Internal ID: BDB048263
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048263/BDB048263.sdf
Basic Properties
Compound ID
E3L048263
Internal ID
BDB048263
Molecular formula
C24H23N5O3S
Molecular weight
461.547000
Exact mass
461.152161
XLogP
4.2848
TPSA
107.7800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
FMSSTDMQBGTWMW-PNHLSOANSA-N
SMILES
CCc1ccc(/N=C2\SC(Cc3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
Aliases
BDBM50198052 (preferred) BDBM50198052 (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:BDBM50198052 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198052 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(/N=C2\SC(Cc3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048263/BDB048263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048263/BDB048263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048263/BDB048263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048263/BDB048263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048263/BDB048263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198052 IC50 24 nM High DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		2 source records