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BDBM50022374

E3L044138
Internal ID: BDB044138
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044138/BDB044138.sdf
Basic Properties
Compound ID
E3L044138
Internal ID
BDB044138
Molecular formula
C34H53N5O8S
Molecular weight
691.892000
Exact mass
691.361485
XLogP
3.1864
TPSA
188.8100
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
BYZVEFKGXBGMQU-KRCBVYEFSA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022374 (preferred) BDBM50022374 (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:BDBM50022374 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022374 Open - 10.1021/jm00394a035 PMID: 3118024
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044138/BDB044138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044138/BDB044138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044138/BDB044138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044138/BDB044138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044138/BDB044138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022374 IC50 75 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1