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BDBM50606755

E3L062842
Internal ID: BDB062842
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062842/BDB062842.sdf
Basic Properties
Compound ID
E3L062842
Internal ID
BDB062842
Molecular formula
C33H37FN6O2
Molecular weight
568.697000
Exact mass
568.296203
XLogP
4.5198
TPSA
105.7000
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
IXGXFXPKQGUFLV-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
Aliases
BDBM50606755 (preferred) 4-[3-[[1-(2-Cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-1-phenylpiperazine-2-carboxamide (source_name) BDBM50606755 (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:BDBM50606755 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606755 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID139473846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062842/BDB062842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062842/BDB062842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062842/BDB062842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062842/BDB062842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062842/BDB062842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606755 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1