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BDBM635914

E3L031712
Internal ID: BDB031712
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031712/BDB031712.sdf
Basic Properties
Compound ID
E3L031712
Internal ID
BDB031712
Molecular formula
C26H25N7O4S
Molecular weight
531.598000
Exact mass
531.168873
XLogP
2.7173
TPSA
142.2000
HBA / HBD
9 / 3
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 803.00000000 nM
1 activity record(s) imported
InChIKey
GFUZUEVAWXYASP-SIBVEZHUSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(N5CCS(=O)(=O)CC5)ncn4)n[nH]c3c1)C(=O)N2
Aliases
BDBM635914 (preferred) (2'S,3R)-2'-[3-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635914 (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:BDBM635914 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635914 Open - 10.7270/Q2SF319T
PubChem CID166129083 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(N5CCS(=O)(=O)CC5)ncn4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031712/BDB031712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031712/BDB031712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031712/BDB031712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031712/BDB031712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031712/BDB031712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635914 IC50 803 nM Moderate DOI: 10.7270/Q2SF319T 1