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BDBM50606751

E3L062838
Internal ID: BDB062838
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062838/BDB062838.sdf
Basic Properties
Compound ID
E3L062838
Internal ID
BDB062838
Molecular formula
C30H33N9O
Molecular weight
535.656000
Exact mass
535.280807
XLogP
3.8847
TPSA
117.0700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
YLDJDXDYJDCIEK-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
Aliases
BDBM50606751 (preferred) 2-[4-[[3,5-dimethyl-6-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile (source_name) BDBM50606751 (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:BDBM50606751 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606751 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID168298767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062838/BDB062838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062838/BDB062838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062838/BDB062838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062838/BDB062838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062838/BDB062838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606751 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1