< Back to small molecule database

BDBM636049

E3L031846
Internal ID: BDB031846
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031846/BDB031846.sdf
Basic Properties
Compound ID
E3L031846
Internal ID
BDB031846
Molecular formula
C28H28N4O5S
Molecular weight
532.622000
Exact mass
532.178041
XLogP
4.8832
TPSA
122.4100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
XCBMTRNBFYJXTR-KMRXNPHXSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(S(=O)(=O)C(C)C)ccc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636049 (preferred) (2'S,3R)-5-methoxy-2'-[3-(2-methoxy-5-propan-2-ylsulfonylanilino)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636049 (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:BDBM636049 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636049 Open - 10.7270/Q2SF319T
PubChem CID166129456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(S(=O)(=O)C(C)C)ccc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031846/BDB031846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031846/BDB031846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031846/BDB031846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031846/BDB031846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031846/BDB031846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636049 IC50 50000 nM Low DOI: 10.7270/Q2SF319T 1