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BDBM50341209

E3L053200
Internal ID: BDB053200
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB053200/BDB053200.sdf
Basic Properties
Compound ID
E3L053200
Internal ID
BDB053200
Molecular formula
C24H15F3N4O
Molecular weight
432.405000
Exact mass
432.119796
XLogP
5.2019
TPSA
73.8000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
EC50 unknown 0.25000000 nM
3 activity record(s) imported
InChIKey
GUXXEUUYCAYESJ-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
Aliases
BDBM50341209 (preferred) 9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one (source_name) BDBM50341209 (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:BDBM50341209 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341209 Open - 10.1021/acs.jmedchem.7b01019; 10.1021/acs.jmedchem.3c00082 PMID: 29211480; 37438997
PubChem CID51358113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053200/BDB053200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053200/BDB053200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053200/BDB053200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053200/BDB053200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053200/BDB053200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50341209 IC50 <10 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50341209 IC50 <10 nM Very high DOI: 10.1021/acs.jmedchem.3c00082
PMID: 37438997 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50341209 EC50 0.25 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1