< Back to small molecule database

BDBM50270611

E3L050537
Internal ID: BDB050537
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050537/BDB050537.sdf
Basic Properties
Compound ID
E3L050537
Internal ID
BDB050537
Molecular formula
C27H27N9O4S2
Molecular weight
605.706000
Exact mass
605.162742
XLogP
3.2381
TPSA
150.4900
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
URSWGFSZIPXVPM-UHFFFAOYSA-N
SMILES
COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
Aliases
BDBM50270611 (preferred) 4-(6,7-Dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-piperazine-1-carbothioic acid [4-(pyrimidin-2-ylsulfamoyl)-phenyl]-amide (source_name) BDBM50270611 (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:BDBM50270611 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50270611 Open - 10.1021/jm8000373 PMID: 18457385
PubChem CID11353953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050537/BDB050537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050537/BDB050537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050537/BDB050537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050537/BDB050537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050537/BDB050537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50270611 IC50 94 nM High DOI: 10.1021/jm8000373
PMID: 18457385 		1