< Back to small molecule database

BDBM50606754

E3L062841
Internal ID: BDB062841
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062841/BDB062841.sdf
Basic Properties
Compound ID
E3L062841
Internal ID
BDB062841
Molecular formula
C31H35FN6O2
Molecular weight
542.659000
Exact mass
542.280553
XLogP
4.1134
TPSA
95.7300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
IEEJBCKDNGRROT-VWLOTQADSA-N
SMILES
Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
Aliases
BDBM50606754 (preferred) 2-[4-[5-[(3S)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (source_name) BDBM50606754 (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:BDBM50606754 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606754 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID134493175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062841/BDB062841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062841/BDB062841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062841/BDB062841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062841/BDB062841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062841/BDB062841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606754 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1