< Back to small molecule database

BDBM50606734

E3L062821
Internal ID: BDB062821
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062821/BDB062821.sdf
Basic Properties
Compound ID
E3L062821
Internal ID
BDB062821
Molecular formula
C16H18N6O
Molecular weight
310.361000
Exact mass
310.154209
XLogP
2.6016
TPSA
107.0900
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 8.60000000 nM
1 activity record(s) imported
InChIKey
CEPOCJCCKQHPAE-UHFFFAOYSA-N
SMILES
CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
Aliases
BDBM50606734 (preferred) 5-(4-amino-7-ethyl-7-methyl-6H-pyrrolo[3,2-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine (source_name) BDBM50606734 (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:BDBM50606734 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606734 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID155183501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062821/BDB062821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062821/BDB062821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062821/BDB062821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062821/BDB062821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062821/BDB062821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606734 IC50 8.6 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1