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BDBM636081

E3L031877
Internal ID: BDB031877
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031877/BDB031877.sdf
Basic Properties
Compound ID
E3L031877
Internal ID
BDB031877
Molecular formula
C27H27N5O5S
Molecular weight
533.610000
Exact mass
533.173290
XLogP
3.9176
TPSA
134.4400
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 623.00000000 nM
1 activity record(s) imported
InChIKey
GWTSGLRTAKOPSF-PPHZAIPVSA-N
SMILES
CNS(=O)(=O)c1cc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1C
Aliases
BDBM636081 (preferred) 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N,2-dimethylbenzenesulfonamide (source_name) BDBM636081 (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:BDBM636081 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636081 Open - 10.7270/Q2SF319T
PubChem CID166129347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1cc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031877/BDB031877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031877/BDB031877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031877/BDB031877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031877/BDB031877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031877/BDB031877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636081 IC50 623 nM Moderate DOI: 10.7270/Q2SF319T 1