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BDBM50616025

E3L063286
Internal ID: BDB063286
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB063286/BDB063286.sdf
Basic Properties
Compound ID
E3L063286
Internal ID
BDB063286
Molecular formula
C28H25F3N6O2
Molecular weight
534.542000
Exact mass
534.199109
XLogP
4.3764
TPSA
77.2100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 0.27000000 nM
2 activity record(s) imported
InChIKey
YHYWJMRHJZANJK-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)cn1
Aliases
BDBM50616025 (preferred) 8-(6-Methoxy-3-pyridinyl)-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (source_name) BDBM50616025 (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:BDBM50616025 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616025 Open - 10.1021/acs.jmedchem.2c01658 PMID: 36533617
PubChem CID172465447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063286/BDB063286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063286/BDB063286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063286/BDB063286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063286/BDB063286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063286/BDB063286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50616025 IC50 0.27 nM Very high DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50616025 IC50 4.4 nM Very high DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1