< Back to small molecule database

Aminoquinuride

E3L056478
Internal ID: BDB056478
Activity data available Local docking-ready structure
Dock with P62873
Structure
/e3_file/ligand_db/generated/BDB056478/BDB056478.sdf
Basic Properties
Compound ID
E3L056478
Internal ID
BDB056478
Molecular formula
C21H20N6O
Molecular weight
372.432000
Exact mass
372.169859
XLogP
4.2082
TPSA
118.9500
HBA / HBD
5 / 4
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
HOUSDILKOJMENG-UHFFFAOYSA-N
SMILES
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
Aliases
BDBM50444748 (preferred) Aminoquinuride (source_name) BDBM50444748 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P62873 GNB1
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50444748 medium
; target=Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444748 Open - 10.1021/acs.jmedchem.9b01452 PMID: 31841625
PubChem CID71166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056478/BDB056478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056478/BDB056478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056478/BDB056478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056478/BDB056478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056478/BDB056478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1
P62873
E3 ligase component 		BindingDB:BDBM50444748 IC50 5000 nM Low DOI: 10.1021/acs.jmedchem.9b01452
PMID: 31841625 		1