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BDBM636131

E3L031925
Internal ID: BDB031925
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031925/BDB031925.sdf
Basic Properties
Compound ID
E3L031925
Internal ID
BDB031925
Molecular formula
C25H20N6O3
Molecular weight
452.474000
Exact mass
452.159689
XLogP
3.9678
TPSA
124.9500
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 12410.00000000 nM
1 activity record(s) imported
InChIKey
UNWWHCWAKQRPFD-BVZFJXPGSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc(C#N)nc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636131 (preferred) 6-methoxy-5-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]pyridine-2-carbonitrile (source_name) BDBM636131 (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:BDBM636131 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636131 Open - 10.7270/Q2SF319T
PubChem CID166129117 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(Nc4ccc(C#N)nc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031925/BDB031925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031925/BDB031925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031925/BDB031925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031925/BDB031925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031925/BDB031925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636131 IC50 12410 nM Low DOI: 10.7270/Q2SF319T 1