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US10172858, Table 2.70

E3L014050
Internal ID: BDB014050
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB014050/BDB014050.sdf
Basic Properties
Compound ID
E3L014050
Internal ID
BDB014050
Molecular formula
C20H20ClN7O2
Molecular weight
425.880000
Exact mass
425.136701
XLogP
3.0992
TPSA
125.9500
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
FDJSQHVHCVOQLN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
Aliases
BDBM315574 (preferred) US10172858, Table 2.70 (source_name) BDBM315574 (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:BDBM315574 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM315574 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID136088622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014050/BDB014050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014050/BDB014050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014050/BDB014050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014050/BDB014050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014050/BDB014050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315574 IC50 <5 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1