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BDBM635967

E3L031765
Internal ID: BDB031765
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031765/BDB031765.sdf
Basic Properties
Compound ID
E3L031765
Internal ID
BDB031765
Molecular formula
C26H26N6O2
Molecular weight
454.534000
Exact mass
454.211724
XLogP
4.7863
TPSA
96.8600
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 1174.00000000 nM
1 activity record(s) imported
InChIKey
ZLQITNSQCVUIPF-SIBVEZHUSA-N
SMILES
CCn1nc(C2CC2)cc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM635967 (preferred) (2'S,3R)-2'-[3-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635967 (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:BDBM635967 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635967 Open - 10.7270/Q2SF319T
PubChem CID166129336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C2CC2)cc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031765/BDB031765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031765/BDB031765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031765/BDB031765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031765/BDB031765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031765/BDB031765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635967 IC50 1174 nM Low DOI: 10.7270/Q2SF319T 1