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BDBM636094

E3L031890
Internal ID: BDB031890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031890/BDB031890.sdf
Basic Properties
Compound ID
E3L031890
Internal ID
BDB031890
Molecular formula
C27H28N6O5S
Molecular weight
548.625000
Exact mass
548.184189
XLogP
3.7365
TPSA
138.5400
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2315.00000000 nM
1 activity record(s) imported
InChIKey
AHLJZYGTUNNDAS-PPHZAIPVSA-N
SMILES
CCOc1nc(S(=O)(=O)N(C)C)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM636094 (preferred) 6-ethoxy-5-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N,N-dimethylpyridine-2-sulfonamide (source_name) BDBM636094 (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:BDBM636094 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636094 Open - 10.7270/Q2SF319T
PubChem CID166128721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1nc(S(=O)(=O)N(C)C)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031890/BDB031890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031890/BDB031890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031890/BDB031890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031890/BDB031890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031890/BDB031890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636094 IC50 2315 nM Low DOI: 10.7270/Q2SF319T 1