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Ku-0063794

E3L051887
Internal ID: BDB051887
Activity data available Local docking-ready structure
Dock with Q6R327 Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB051887/BDB051887.sdf
Basic Properties
Compound ID
E3L051887
Internal ID
BDB051887
Molecular formula
C25H31N5O4
Molecular weight
465.554000
Exact mass
465.237604
XLogP
2.6429
TPSA
93.0700
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 10.00000000 nM
4 activity record(s) imported
InChIKey
RFSMUFRPPYDYRD-CALCHBBNSA-N
SMILES
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
Aliases
BDBM50310989 (preferred) Ku-0063794 (source_name) BDBM50310989 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6R327 RICTOR;KIAA1999
Rapamycin-insensitive companion of mTOR		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50310989 medium
; target=Serine/threonine-protein kinase mTOR
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50310989 medium
; target=Target of rapamycin complex subunit LST8; Serine/threonine-protein kinase mTOR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310989 Open - 10.1021/acs.jmedchem.7b01019; 10.7270/Q23N27MT PMID: 29211480; 32966896
PubChem CID16736978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051887/BDB051887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051887/BDB051887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051887/BDB051887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051887/BDB051887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051887/BDB051887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase mTOR
Q9BVC4
E3 ligase component 		BindingDB:BDBM50310989 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1
Serine/threonine-protein kinase mTOR
Q6R327
E3 ligase component 		BindingDB:BDBM50310989 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50310989 IC50 10 nM Very high DOI: 10.7270/Q23N27MT
PMID: 32966896 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50310989 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1