< Back to small molecule database

Gsk-1070916

E3L052236
Internal ID: BDB052236
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052236/BDB052236.sdf
Basic Properties
Compound ID
E3L052236
Internal ID
BDB052236
Molecular formula
C30H33N7O
Molecular weight
507.642000
Exact mass
507.274659
XLogP
5.9354
TPSA
82.0800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 0.00800000 nM
9 activity record(s) imported
InChIKey
QTBWCSQGBMPECM-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
Aliases
BDBM50315769 (preferred) Gsk-1070916 (source_name) BDBM50315769 (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:BDBM50315769 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315769 Open - 10.1021/jm901870q; 10.7270/Q2FF3XF8; 10.7270/Q2SN0FQ3 PMID: 20420387; 35167283; 19567821
PubChem CID46885626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052236/BDB052236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052236/BDB052236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052236/BDB052236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052236/BDB052236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052236/BDB052236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 IC50 >200 nM Uncertain DOI: 10.7270/Q2FF3XF8
PMID: 35167283 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 IC50 1259 nM Low DOI: 10.1021/jm901870q
PMID: 20420387 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 EC50 0.046 nM Very high DOI: 10.7270/Q2SN0FQ3
PMID: 19567821 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 EC50 0.008 nM Very high DOI: 10.7270/Q2SN0FQ3
PMID: 19567821 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 EC50 0.012 nM Very high DOI: 10.7270/Q2SN0FQ3
PMID: 19567821 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 EC50 0.118 nM Very high DOI: 10.7270/Q2SN0FQ3
PMID: 19567821 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 EC50 0.02 nM Very high DOI: 10.7270/Q2SN0FQ3
PMID: 19567821 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 Ki 490 nM Moderate DOI: 10.1021/jm901870q
PMID: 20420387 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315769 Ki 492 nM Moderate DOI: 10.1021/jm901870q
PMID: 20420387 		1