< Back to small molecule database

BDBM50446428

E3L056570
Internal ID: BDB056570
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056570/BDB056570.sdf
Basic Properties
Compound ID
E3L056570
Internal ID
BDB056570
Molecular formula
C27H29ClN6O5S
Molecular weight
585.086000
Exact mass
584.160867
XLogP
4.4876
TPSA
128.4200
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 53000.00000000 nM
1 activity record(s) imported
InChIKey
PMCMCUYADWVHJI-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
Aliases
BDBM50446428 (preferred) Tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (source_name) BDBM50446428 (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:BDBM50446428 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446428 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66547759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056570/BDB056570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056570/BDB056570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056570/BDB056570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056570/BDB056570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056570/BDB056570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446428 IC50 53000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1