< Back to small molecule database

BDBM50443510

E3L056428
Internal ID: BDB056428
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056428/BDB056428.sdf
Basic Properties
Compound ID
E3L056428
Internal ID
BDB056428
Molecular formula
C18H24ClN7O2S
Molecular weight
437.957000
Exact mass
437.140072
XLogP
2.0858
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
PASPLONSFSXGKA-GFCCVEGCSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1
Aliases
BDBM50443510 (preferred) N-[[(3S)-1-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]methyl]methanesulfonamide (source_name) BDBM50443510 (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:BDBM50443510 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443510 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72737598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056428/BDB056428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056428/BDB056428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056428/BDB056428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056428/BDB056428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056428/BDB056428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443510 IC50 5 nM Very high DOI: 10.1021/jm401115g
PMID: 24195668 		1