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BDBM50606752

E3L062839
Internal ID: BDB062839
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062839/BDB062839.sdf
Basic Properties
Compound ID
E3L062839
Internal ID
BDB062839
Molecular formula
C33H37FN6O2
Molecular weight
568.697000
Exact mass
568.296203
XLogP
4.7171
TPSA
91.7100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
LQOZCVYFWINNKE-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
Aliases
BDBM50606752 (preferred) 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-5-fluoro-N-methylbenzamide (source_name) BDBM50606752 (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:BDBM50606752 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606752 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID139491870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062839/BDB062839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062839/BDB062839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062839/BDB062839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062839/BDB062839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062839/BDB062839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606752 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1