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BDBM50006418

E3L043406
Internal ID: BDB043406
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043406/BDB043406.sdf
Basic Properties
Compound ID
E3L043406
Internal ID
BDB043406
Molecular formula
C39H53N9O6S
Molecular weight
775.977000
Exact mass
775.383951
XLogP
4.1162
TPSA
209.2700
HBA / HBD
11 / 6
Rotatable bonds
18
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
KMJDIMYPPFFUQN-CUPIEXAXSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccc(O)cc1
Aliases
BDBM50006418 (preferred) BDBM50006418 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50006418 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006418 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043406/BDB043406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043406/BDB043406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043406/BDB043406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043406/BDB043406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043406/BDB043406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006418 IC50 33 nM High DOI: 10.1021/jm00089a023
PMID: 1597860 		1