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BDBM50505405

E3L058172
Internal ID: BDB058172
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058172/BDB058172.sdf
Basic Properties
Compound ID
E3L058172
Internal ID
BDB058172
Molecular formula
C18H22N6O2
Molecular weight
354.414000
Exact mass
354.180424
XLogP
0.7187
TPSA
89.6300
HBA / HBD
8 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
QABQGNKUVHFGFL-ZDUSSCGKSA-N
SMILES
Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
Aliases
BDBM50505405 (preferred) 5-[(9S)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]pyridin-2-amine (source_name) BDBM50505405 (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:BDBM50505405 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505405 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID117995822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058172/BDB058172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058172/BDB058172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058172/BDB058172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058172/BDB058172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058172/BDB058172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50505405 IC50 164 nM Moderate DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1