< Back to small molecule database

BDBM375420

E3L016729
Internal ID: BDB016729
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016729/BDB016729.sdf
Basic Properties
Compound ID
E3L016729
Internal ID
BDB016729
Molecular formula
C31H30N4O3
Molecular weight
506.606000
Exact mass
506.231791
XLogP
4.9515
TPSA
79.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 7
Activity summary
IC50 < 500.00000000 nM
3 activity record(s) imported
InChIKey
PXWPZSUQVIGWMZ-KXAXWAFUSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4cccc(CN5CCOCC5)c4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375420 (preferred) (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375420 (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:BDBM375420 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375420 Open - 10.7270/Q2KD216W; 10.7270/Q2K939WH
PubChem CID58486206 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(/C=C/c4cccc(CN5CCOCC5)c4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016729/BDB016729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016729/BDB016729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016729/BDB016729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016729/BDB016729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016729/BDB016729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375420 IC50 550 nM Moderate DOI: 10.7270/Q2KD216W 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375420 IC50 550 nM Moderate DOI: 10.7270/Q2K939WH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375420 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1