< Back to small molecule database

BDBM636143

E3L031937
Internal ID: BDB031937
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031937/BDB031937.sdf
Basic Properties
Compound ID
E3L031937
Internal ID
BDB031937
Molecular formula
C27H26N4O5S
Molecular weight
518.595000
Exact mass
518.162391
XLogP
4.4947
TPSA
122.4100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2727.00000000 nM
1 activity record(s) imported
InChIKey
MBNSFOGJHWUIOY-DCFHFQCYSA-N
SMILES
CCOc1cc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM636143 (preferred) (2'S,3R)-2'-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636143 (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:BDBM636143 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636143 Open - 10.7270/Q2SF319T
PubChem CID166129358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(S(C)(=O)=O)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/BDB031937/BDB031937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031937/BDB031937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031937/BDB031937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031937/BDB031937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031937/BDB031937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636143 IC50 2727 nM Low DOI: 10.7270/Q2SF319T 1