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BDBM50305006

E3L051563
Internal ID: BDB051563
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051563/BDB051563.sdf
Basic Properties
Compound ID
E3L051563
Internal ID
BDB051563
Molecular formula
C23H19N7S
Molecular weight
425.521000
Exact mass
425.142265
XLogP
4.3972
TPSA
111.4300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
JPOSFPUHBHRUAX-UHFFFAOYSA-N
SMILES
NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
Aliases
BDBM50305006 (preferred) 5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine (source_name) BDBM50305006 (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:BDBM50305006 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305006 Open - 10.1016/j.bmcl.2009.10.103 PMID: 19926477
PubChem CID46224684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051563/BDB051563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051563/BDB051563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051563/BDB051563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051563/BDB051563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051563/BDB051563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50305006 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2009.10.103
PMID: 19926477 		1