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BDBM50421768

E3L055545
Internal ID: BDB055545
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055545/BDB055545.sdf
Basic Properties
Compound ID
E3L055545
Internal ID
BDB055545
Molecular formula
C36H59N5O9
Molecular weight
705.894000
Exact mass
705.431278
XLogP
1.2602
TPSA
212.2600
HBA / HBD
9 / 7
Rotatable bonds
22
Heavy atoms / rings
50 / 1
Activity summary
IC50 unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
HHJOADGWAKXNFR-VGPFALITSA-N
SMILES
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
Aliases
BDBM50421768 (preferred) BDBM50421768 (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:BDBM50421768 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421768 Open - 10.1021/jm00395a018 PMID: 3316655
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055545/BDB055545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055545/BDB055545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055545/BDB055545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055545/BDB055545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055545/BDB055545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50421768 IC50 257 nM Moderate DOI: 10.1021/jm00395a018
PMID: 3316655 		1