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BDBM636099

E3L031894
Internal ID: BDB031894
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031894/BDB031894.sdf
Basic Properties
Compound ID
E3L031894
Internal ID
BDB031894
Molecular formula
C26H25N5O5S
Molecular weight
519.583000
Exact mass
519.157640
XLogP
3.8897
TPSA
135.3000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1096.00000000 nM
1 activity record(s) imported
InChIKey
PIHRITDRJRTFQR-SIBVEZHUSA-N
SMILES
CCS(=O)(=O)c1cnc(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c(OC)c1
Aliases
BDBM636099 (preferred) (2'S,3R)-2'-[3-[(5-ethylsulfonyl-3-methoxy-2-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636099 (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:BDBM636099 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636099 Open - 10.7270/Q2SF319T
PubChem CID166128664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1cnc(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031894/BDB031894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031894/BDB031894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031894/BDB031894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031894/BDB031894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031894/BDB031894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636099 IC50 1096 nM Low DOI: 10.7270/Q2SF319T 1