< Back to small molecule database

Wye-354

E3L001924
Internal ID: BDB001924
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB001924/BDB001924.sdf
Basic Properties
Compound ID
E3L001924
Internal ID
BDB001924
Molecular formula
C24H29N7O5
Molecular weight
495.540000
Exact mass
495.223017
XLogP
2.9115
TPSA
123.9400
HBA / HBD
9 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
IMXHGCRIEAKIBU-UHFFFAOYSA-N
SMILES
COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
Aliases
BDBM35587 (preferred) Wye-354 (source_name) BDBM35587 (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:BDBM35587 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35587 Open - 10.1021/acs.jmedchem.7b01019 PMID: 29211480
PubChem CID44219749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001924/BDB001924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001924/BDB001924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001924/BDB001924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001924/BDB001924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001924/BDB001924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM35587 IC50 5 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1