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BDBM50280226

E3L050857
Internal ID: BDB050857
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050857/BDB050857.sdf
Basic Properties
Compound ID
E3L050857
Internal ID
BDB050857
Molecular formula
C34H51N3O8S2
Molecular weight
693.929000
Exact mass
693.311758
XLogP
3.2110
TPSA
164.1500
HBA / HBD
10 / 4
Rotatable bonds
19
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
RTSVASATXQMPJW-KBPCXSCVSA-N
SMILES
COCOCCS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1
Aliases
BDBM50280226 (preferred) BDBM50280226 (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:BDBM50280226 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280226 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 COCOCCS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050857/BDB050857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050857/BDB050857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050857/BDB050857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050857/BDB050857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050857/BDB050857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280226 IC50 33 nM High DOI: 10.1016/S0960-894X(00)80522-3 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280226 IC50 1 nM Very high DOI: 10.1016/S0960-894X(00)80522-3 1