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BDBM50652797

E3L065427
Internal ID: BDB065427
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB065427/BDB065427.sdf
Basic Properties
Compound ID
E3L065427
Internal ID
BDB065427
Molecular formula
C21H20ClN5O2
Molecular weight
409.877000
Exact mass
409.130553
XLogP
4.4716
TPSA
109.3000
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
UXCAKZGNKOZXBM-HAQNSBGRSA-N
SMILES
Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
Aliases
BDBM50652797 (preferred) BDBM50652797 (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:BDBM50652797 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652797 Open - 10.7270/Q2CV4PGQ PMID: 21363918
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065427/BDB065427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065427/BDB065427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065427/BDB065427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065427/BDB065427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065427/BDB065427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50652797 IC50 29 nM High DOI: 10.7270/Q2CV4PGQ
PMID: 21363918 		1