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BDBM50606744

E3L062831
Internal ID: BDB062831
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062831/BDB062831.sdf
Basic Properties
Compound ID
E3L062831
Internal ID
BDB062831
Molecular formula
C30H34N8O2
Molecular weight
538.656000
Exact mass
538.280472
XLogP
3.2269
TPSA
108.5700
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
NPZGBXGMPLHOLI-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
Aliases
BDBM50606744 (preferred) 5-[4-[4-[[4-(2-Cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (source_name) BDBM50606744 (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:BDBM50606744 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606744 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID134515605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062831/BDB062831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062831/BDB062831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062831/BDB062831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062831/BDB062831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062831/BDB062831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606744 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1