< Back to small molecule database

BDBM50198027

E3L048252
Internal ID: BDB048252
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048252/BDB048252.sdf
Basic Properties
Compound ID
E3L048252
Internal ID
BDB048252
Molecular formula
C24H21N5O3S
Molecular weight
459.531000
Exact mass
459.136511
XLogP
4.7146
TPSA
107.7800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1.70000000 nM
6 activity record(s) imported
InChIKey
ZJQWORQRPDYKRS-KGQWDEOMSA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
Aliases
BDBM50198027 (preferred) BDBM50198027 (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:BDBM50198027 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198027 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\S/C(=C\c3ccnc(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/BDB048252/BDB048252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048252/BDB048252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048252/BDB048252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048252/BDB048252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048252/BDB048252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 IC50 1.7 nM Very high DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 IC50 760 nM Moderate DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 EC50 6000 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198027 Kd 5 nM Very high DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1