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BDBM50016022

E3L043882
Internal ID: BDB043882
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043882/BDB043882.sdf
Basic Properties
Compound ID
E3L043882
Internal ID
BDB043882
Molecular formula
C49H71N5O9S
Molecular weight
906.200000
Exact mass
905.497250
XLogP
4.1710
TPSA
220.1000
HBA / HBD
9 / 7
Rotatable bonds
27
Heavy atoms / rings
64 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
AFGZDANZTBGMOA-BGUSBQHASA-N
SMILES
CC(C)CC(=O)N[C@@H](Cc1ccccc1)CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1
Aliases
BDBM50016022 (preferred) BDBM50016022 (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:BDBM50016022 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016022 Open - 10.1021/jm00164a058 PMID: 2405159
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@@H](Cc1ccccc1)CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043882/BDB043882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043882/BDB043882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043882/BDB043882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043882/BDB043882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043882/BDB043882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016022 IC50 1500 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1