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BDBM375450

E3L016741
Internal ID: BDB016741
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016741/BDB016741.sdf
Basic Properties
Compound ID
E3L016741
Internal ID
BDB016741
Molecular formula
C30H29N5O2
Molecular weight
491.595000
Exact mass
491.232125
XLogP
4.0521
TPSA
95.3200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JMAJFNCBLPXOQD-BVKINMMPSA-N
SMILES
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(CC(N)=O)c4ccccc45)ccc23)cc1
Aliases
BDBM375450 (preferred) 2-[(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]acetamide (source_name) BDBM375450 (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:BDBM375450 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375450 Open - 10.7270/Q2K939WH
PubChem CID67447307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(CC(N)=O)c4ccccc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016741/BDB016741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016741/BDB016741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016741/BDB016741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016741/BDB016741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016741/BDB016741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375450 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1