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BDBM636144

E3L031938
Internal ID: BDB031938
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031938/BDB031938.sdf
Basic Properties
Compound ID
E3L031938
Internal ID
BDB031938
Molecular formula
C30H33N7O5S
Molecular weight
603.705000
Exact mass
603.226388
XLogP
3.4223
TPSA
141.7800
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 5061.00000000 nM
1 activity record(s) imported
InChIKey
AEXPDDPJTFDMKK-JHOBJCJYSA-N
SMILES
CCOc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM636144 (preferred) (2'S,3R)-2'-[3-[[3-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636144 (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:BDBM636144 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636144 Open - 10.7270/Q2SF319T
PubChem CID166129386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1Nc1n[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/BDB031938/BDB031938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031938/BDB031938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031938/BDB031938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031938/BDB031938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031938/BDB031938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636144 IC50 5061 nM Low DOI: 10.7270/Q2SF319T 1