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BDBM50280220

E3L050851
Internal ID: BDB050851
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050851/BDB050851.sdf
Basic Properties
Compound ID
E3L050851
Internal ID
BDB050851
Molecular formula
C31H45N3O6S2
Molecular weight
619.850000
Exact mass
619.274978
XLogP
3.2203
TPSA
145.6900
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MSVMHEJWZBLOTR-VVYSMVTKSA-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(C)(=O)=O
Aliases
BDBM50280220 (preferred) BDBM50280220 (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:BDBM50280220 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280220 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(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050851/BDB050851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050851/BDB050851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050851/BDB050851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050851/BDB050851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050851/BDB050851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280220 IC50 23 nM High DOI: 10.1016/S0960-894X(00)80522-3 1