< Back to small molecule database

BDBM636029

E3L031826
Internal ID: BDB031826
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031826/BDB031826.sdf
Basic Properties
Compound ID
E3L031826
Internal ID
BDB031826
Molecular formula
C25H20F3N5O3
Molecular weight
495.461000
Exact mass
495.151824
XLogP
5.1149
TPSA
101.1600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 6056.00000000 nM
1 activity record(s) imported
InChIKey
CBAXBOKSVQWPAQ-XDHUDOTRSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(C(F)(F)F)cc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636029 (preferred) (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636029 (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:BDBM636029 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636029 Open - 10.7270/Q2SF319T
PubChem CID166129032 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(Nc4ncc(C(F)(F)F)cc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031826/BDB031826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031826/BDB031826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031826/BDB031826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031826/BDB031826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031826/BDB031826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636029 IC50 6056 nM Low DOI: 10.7270/Q2SF319T 1