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BDBM50606748

E3L062835
Internal ID: BDB062835
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062835/BDB062835.sdf
Basic Properties
Compound ID
E3L062835
Internal ID
BDB062835
Molecular formula
C30H34ClFN6O
Molecular weight
549.094000
Exact mass
548.246666
XLogP
4.6708
TPSA
58.7500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
IJKMMCIUUSMYJP-NRFANRHFSA-N
SMILES
Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
Aliases
BDBM50606748 (preferred) 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile (source_name) BDBM50606748 (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:BDBM50606748 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606748 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID134498509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062835/BDB062835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062835/BDB062835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062835/BDB062835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062835/BDB062835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062835/BDB062835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606748 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1