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BDBM50616024

E3L063285
Internal ID: BDB063285
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB063285/BDB063285.sdf
Basic Properties
Compound ID
E3L063285
Internal ID
BDB063285
Molecular formula
C104H147F3N10O24
Molecular weight
1978.360000
Exact mass
1977.054180
XLogP
11.9712
TPSA
374.4700
HBA / HBD
29 / 2
Rotatable bonds
43
Heavy atoms / rings
141 / 11
Activity summary
IC50 unknown 0.02000000 nM
2 activity record(s) imported
InChIKey
VBYDEGWWWKRCPS-BXLXOCPSSA-N
SMILES
COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)nn4)CC3)c(C(F)(F)F)c2)cn1
Aliases
BDBM50616024 (preferred) BDBM50616024 (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:BDBM50616024 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616024 Open - 10.1021/acs.jmedchem.2c01658 PMID: 36533617
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)nn4)CC3)c(C(F)(F)F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063285/BDB063285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063285/BDB063285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063285/BDB063285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063285/BDB063285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063285/BDB063285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50616024 IC50 0.06 nM Very high DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50616024 IC50 0.02 nM Very high DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1