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BDBM50529407

E3L059476
Internal ID: BDB059476
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059476/BDB059476.sdf
Basic Properties
Compound ID
E3L059476
Internal ID
BDB059476
Molecular formula
C16H16ClN7O
Molecular weight
357.805000
Exact mass
357.110486
XLogP
3.2524
TPSA
121.6700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
RGOBXIPHRILFRR-UHFFFAOYSA-N
SMILES
CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
Aliases
BDBM50529407 (preferred) 5-(6-Amino-1-butyl-4-chloropyrazolo[5,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (source_name) BDBM50529407 (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:BDBM50529407 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529407 Open - 10.1021/acsmedchemlett.9b00401 PMID: 31749911
PubChem CID155563416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059476/BDB059476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059476/BDB059476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059476/BDB059476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059476/BDB059476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059476/BDB059476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50529407 IC50 7 nM Very high DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1