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BDBM50328584

E3L052750

Internal ID: BDB052750

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB052750/BDB052750.sdf

Basic Properties

Compound ID

E3L052750

Internal ID

BDB052750

Molecular formula

C35H28F3N5O2

Molecular weight

607.636000

Exact mass

607.219510

XLogP

6.8315

TPSA

71.3300

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

45 / 7

Activity summary

IC50 unknown 0.29000000 nM
3 activity record(s) imported

InChIKey

AKCRNFFTGXBONI-UHFFFAOYSA-N

SMILES

CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1

Aliases

BDBM50328584 (preferred) 1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one (source_name) BDBM50328584 (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:BDBM50328584	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50328584	Open	-	10.1021/acs.jmedchem.7b01019; 10.1016/j.ejmech.2022.114971; 10.7270/Q23201HC PMID: 29211480; 36462440; 37669595
PubChem	CID49836027	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052750/BDB052750.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052750/BDB052750.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052750/BDB052750.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052750/BDB052750.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052750/BDB052750.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50328584	IC50	2 nM	Very high	DOI: 10.7270/Q23201HC PMID: 37669595	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50328584	IC50	0.29 nM	Very high	DOI: 10.1016/j.ejmech.2022.114971 PMID: 36462440	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50328584	IC50	2 nM	Very high	DOI: 10.1021/acs.jmedchem.7b01019 PMID: 29211480	1