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BDBM50606743

E3L062830
Internal ID: BDB062830
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062830/BDB062830.sdf
Basic Properties
Compound ID
E3L062830
Internal ID
BDB062830
Molecular formula
C28H30ClF2N7O
Molecular weight
554.045000
Exact mass
553.216843
XLogP
3.8164
TPSA
71.6400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
JAIMBGXDCZXCJM-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
Aliases
BDBM50606743 (preferred) 2-[4-[4-[[4-(3-Chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4,5-difluorobenzonitrile (source_name) BDBM50606743 (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:BDBM50606743 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606743 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID134515687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062830/BDB062830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062830/BDB062830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062830/BDB062830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062830/BDB062830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062830/BDB062830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606743 IC50 10 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1