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BDBM347289

E3L015814
Internal ID: BDB015814
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015814/BDB015814.sdf
Basic Properties
Compound ID
E3L015814
Internal ID
BDB015814
Molecular formula
C40H64N8O7
Molecular weight
769.001000
Exact mass
768.489796
XLogP
3.4631
TPSA
226.7600
HBA / HBD
10 / 7
Rotatable bonds
20
Heavy atoms / rings
55 / 2
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
IFDIEWUFDUXFBT-PBWGIQFFSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM347289 (preferred) BDBM347289 (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:BDBM347289 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347289 Open - 10.7270/Q2HD7XR3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015814/BDB015814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015814/BDB015814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015814/BDB015814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015814/BDB015814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015814/BDB015814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347289 IC50 320 nM Moderate DOI: 10.7270/Q2HD7XR3 1