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BDBM50490555

E3L057687
Internal ID: BDB057687
Activity data available Local docking-ready structure
Dock with Q8N122 Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057687/BDB057687.sdf
Basic Properties
Compound ID
E3L057687
Internal ID
BDB057687
Molecular formula
C28H24N10O
Molecular weight
516.569000
Exact mass
516.213455
XLogP
4.0035
TPSA
133.6400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 8
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
XDWRYVRDKJOART-OWZKRDHZSA-N
SMILES
O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2
Aliases
BDBM50490555 (preferred) BDBM50490555 (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:BDBM50490555 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:BDBM50490555 medium
; target=Serine/threonine-protein kinase mTOR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50490555 Open - 10.1021/ml400056x PMID: 24900667
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057687/BDB057687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057687/BDB057687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057687/BDB057687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057687/BDB057687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057687/BDB057687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase mTOR
Q8N122
E3 ligase component 		BindingDB:BDBM50490555 IC50 1 nM Very high DOI: 10.1021/ml400056x
PMID: 24900667 		1
Serine/threonine-protein kinase mTOR
Q9BVC4
E3 ligase component 		BindingDB:BDBM50490555 IC50 1 nM Very high DOI: 10.1021/ml400056x
PMID: 24900667 		1