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BDBM50632824

E3L064437
Internal ID: BDB064437
Activity data available Local docking-ready structure
Dock with Q8N122
Structure
/e3_file/ligand_db/generated/BDB064437/BDB064437.sdf
Basic Properties
Compound ID
E3L064437
Internal ID
BDB064437
Molecular formula
C36H37ClO11
Molecular weight
681.134000
Exact mass
680.202440
XLogP
2.9401
TPSA
158.0500
HBA / HBD
11 / 3
Rotatable bonds
6
Heavy atoms / rings
48 / 7
Activity summary
Kd unknown 20400.00000000 nM
1 activity record(s) imported
InChIKey
BTDSXDDPJSVQAE-BVNKNNPGSA-N
SMILES
C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](Cl)(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
Aliases
BDBM50632824 (preferred) BDBM50632824 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8N122 RPTOR;KIAA1303;RAPTOR
Regulatory-associated protein of mTOR		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50632824 medium
; target=Regulatory-associated protein of mTOR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632824 Open - 10.1021/acs.jmedchem.3c00067 PMID: 37014798
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](Cl)(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064437/BDB064437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064437/BDB064437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064437/BDB064437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064437/BDB064437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064437/BDB064437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Regulatory-associated protein of mTOR
Q8N122
E3 ligase component 		BindingDB:BDBM50632824 Kd 20400 nM Low DOI: 10.1021/acs.jmedchem.3c00067
PMID: 37014798 		1