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BDBM636149

E3L031943
Internal ID: BDB031943
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031943/BDB031943.sdf
Basic Properties
Compound ID
E3L031943
Internal ID
BDB031943
Molecular formula
C27H27N5O4
Molecular weight
485.544000
Exact mass
485.206304
XLogP
4.3235
TPSA
121.3900
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1021.00000000 nM
1 activity record(s) imported
InChIKey
HUKDVVBUBJTWCJ-MYUZEXMDSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)(C)O)ccc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636149 (preferred) (2'S,3R)-2'-[3-[[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636149 (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:BDBM636149 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636149 Open - 10.7270/Q2SF319T
PubChem CID166128942 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(Nc4nc(C(C)(C)O)ccc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031943/BDB031943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031943/BDB031943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031943/BDB031943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031943/BDB031943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031943/BDB031943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636149 IC50 1021 nM Low DOI: 10.7270/Q2SF319T 1