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BDBM50503139

E3L058115
Internal ID: BDB058115
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058115/BDB058115.sdf
Basic Properties
Compound ID
E3L058115
Internal ID
BDB058115
Molecular formula
C18H19N7OS
Molecular weight
381.465000
Exact mass
381.137179
XLogP
2.4890
TPSA
111.0800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
WGYPOAXANMFHMT-UHFFFAOYSA-N
SMILES
CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
Aliases
BDBM50503139 (preferred) 3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N-(4,5-dihydrothiazol-2-yl)benzamide (source_name) BDBM50503139 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50503139 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503139 Open - 10.1021/acs.jmedchem.7b01019 PMID: 29211480
PubChem CID24905154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058115/BDB058115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058115/BDB058115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058115/BDB058115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058115/BDB058115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058115/BDB058115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50503139 IC50 8 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1