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BDBM636035

E3L031832
Internal ID: BDB031832
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031832/BDB031832.sdf
Basic Properties
Compound ID
E3L031832
Internal ID
BDB031832
Molecular formula
C25H23N5O4
Molecular weight
457.490000
Exact mass
457.175004
XLogP
4.1047
TPSA
110.3900
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2492.00000000 nM
1 activity record(s) imported
InChIKey
LUXFMPONEMGQJD-BVZFJXPGSA-N
SMILES
COc1cnc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c1
Aliases
BDBM636035 (preferred) (2'S,3R)-2'-[3-[(2,5-dimethoxy-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636035 (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:BDBM636035 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636035 Open - 10.7270/Q2SF319T
PubChem CID166128969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031832/BDB031832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031832/BDB031832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031832/BDB031832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031832/BDB031832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031832/BDB031832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636035 IC50 2492 nM Low DOI: 10.7270/Q2SF319T 1