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BDBM50637407

E3L064696
Internal ID: BDB064696
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB064696/BDB064696.sdf
Basic Properties
Compound ID
E3L064696
Internal ID
BDB064696
Molecular formula
C21H22N6O3
Molecular weight
406.446000
Exact mass
406.175339
XLogP
3.2218
TPSA
131.4200
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
JROFGZPOBKIAEW-HAQNSBGRSA-N
SMILES
COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
Aliases
BDBM50637407 (preferred) BDBM50637407 (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:BDBM50637407 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637407 Open - 10.7270/Q2CV4PGQ PMID: 21363918
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064696/BDB064696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064696/BDB064696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064696/BDB064696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064696/BDB064696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064696/BDB064696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50637407 IC50 22 nM High DOI: 10.7270/Q2CV4PGQ
PMID: 21363918 		1