< Back to small molecule database

BDBM50263056

E3L050240
Internal ID: BDB050240
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050240/BDB050240.sdf
Basic Properties
Compound ID
E3L050240
Internal ID
BDB050240
Molecular formula
C25H33N9OS
Molecular weight
507.668000
Exact mass
507.252878
XLogP
4.0685
TPSA
114.9600
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
JSKOFTDOVDUJQY-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
Aliases
BDBM50263056 (preferred) N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclohexanecarboxamide (source_name) BDBM50263056 (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:BDBM50263056 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263056 Open - 10.1021/acs.jmedchem.7b01449 PMID: 29437386
PubChem CID137637401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050240/BDB050240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050240/BDB050240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050240/BDB050240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050240/BDB050240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050240/BDB050240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50263056 IC50 210 nM Moderate DOI: 10.1021/acs.jmedchem.7b01449
PMID: 29437386 		1