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BDBM375291

E3L016671
Internal ID: BDB016671
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016671/BDB016671.sdf
Basic Properties
Compound ID
E3L016671
Internal ID
BDB016671
Molecular formula
C28H28N6O2
Molecular weight
480.572000
Exact mass
480.227374
XLogP
3.7627
TPSA
86.3800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 500.00000000 nM
3 activity record(s) imported
InChIKey
JAHZZERYOWPURL-DWACAAAGSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375291 (preferred) (1R*,2S*)-5'-methoxy-2-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one (source_name) BDBM375291 (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:BDBM375291 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375291 Open - 10.7270/Q2K939WH; 10.1016/j.bmcl.2016.08.063 PMID: 27592744
PubChem CID58486157 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(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016671/BDB016671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016671/BDB016671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016671/BDB016671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016671/BDB016671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016671/BDB016671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375291 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 2 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375291 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2016.08.063
PMID: 27592744 		1