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Pqr620

E3L057463
Internal ID: BDB057463
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057463/BDB057463.sdf
Basic Properties
Compound ID
E3L057463
Internal ID
BDB057463
Molecular formula
C21H25F2N7O2
Molecular weight
445.474000
Exact mass
445.203779
XLogP
2.1886
TPSA
102.5200
HBA / HBD
9 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
UGDKPWVVBKHRDK-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
Aliases
BDBM50469457 (preferred) Pqr620 (source_name) BDBM50469457 (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:BDBM50469457 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469457 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID121334520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057463/BDB057463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057463/BDB057463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057463/BDB057463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057463/BDB057463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057463/BDB057463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50469457 IC50 85 nM High DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1