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BDBM50606745

E3L062832
Internal ID: BDB062832
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062832/BDB062832.sdf
Basic Properties
Compound ID
E3L062832
Internal ID
BDB062832
Molecular formula
C28H31ClN6O
Molecular weight
503.050000
Exact mass
502.224787
XLogP
3.8348
TPSA
58.7500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
YBVDOWOAPVPVJA-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
Aliases
BDBM50606745 (preferred) 3-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile (source_name) BDBM50606745 (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:BDBM50606745 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606745 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID134515401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062832/BDB062832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062832/BDB062832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062832/BDB062832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062832/BDB062832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062832/BDB062832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606745 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1