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BDBM50608292

E3L063010
Internal ID: BDB063010
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB063010/BDB063010.sdf
Basic Properties
Compound ID
E3L063010
Internal ID
BDB063010
Molecular formula
C35H55N5O6S2
Molecular weight
705.988000
Exact mass
705.359376
XLogP
2.8296
TPSA
152.1700
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
SWRMRRVRHGMRBA-YAQBETDZSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1nccs1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
Aliases
BDBM50608292 (preferred) BDBM50608292 (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:BDBM50608292 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608292 Open - 10.7270/Q2JH3RCX PMID: 31759729
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(Cc1nccs1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063010/BDB063010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063010/BDB063010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063010/BDB063010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063010/BDB063010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063010/BDB063010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50608292 IC50 1 nM Very high DOI: 10.7270/Q2JH3RCX
PMID: 31759729 		1