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BDBM636105

E3L031900
Internal ID: BDB031900
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031900/BDB031900.sdf
Basic Properties
Compound ID
E3L031900
Internal ID
BDB031900
Molecular formula
C27H22N6O4
Molecular weight
494.511000
Exact mass
494.170253
XLogP
4.7511
TPSA
127.1900
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 1397.00000000 nM
1 activity record(s) imported
InChIKey
YOLTVGAKLRHTHS-PPHZAIPVSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(-c5ncco5)cnc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636105 (preferred) (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-5-(1,3-oxazol-2-yl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636105 (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:BDBM636105 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636105 Open - 10.7270/Q2SF319T
PubChem CID166128868 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(Nc4cc(-c5ncco5)cnc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031900/BDB031900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031900/BDB031900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031900/BDB031900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031900/BDB031900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031900/BDB031900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636105 IC50 1397 nM Low DOI: 10.7270/Q2SF319T 1