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BDBM50280236

E3L050867
Internal ID: BDB050867
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050867/BDB050867.sdf
Basic Properties
Compound ID
E3L050867
Internal ID
BDB050867
Molecular formula
C36H47N3O6S2
Molecular weight
681.921000
Exact mass
681.290628
XLogP
4.6496
TPSA
145.6900
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
NUVTUVJMRGASLG-HGUZUDCWSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
Aliases
BDBM50280236 (preferred) BDBM50280236 (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:BDBM50280236 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280236 Open - 10.1016/S0960-894X(00)80522-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050867/BDB050867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050867/BDB050867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050867/BDB050867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050867/BDB050867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050867/BDB050867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280236 IC50 1.2 nM Very high DOI: 10.1016/S0960-894X(00)80522-3 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280236 IC50 29 nM High DOI: 10.1016/S0960-894X(00)80522-3 1