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BDBM50421775

E3L055552
Internal ID: BDB055552
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055552/BDB055552.sdf
Basic Properties
Compound ID
E3L055552
Internal ID
BDB055552
Molecular formula
C39H65N5O9
Molecular weight
747.975000
Exact mass
747.478229
XLogP
2.2864
TPSA
212.2600
HBA / HBD
9 / 7
Rotatable bonds
24
Heavy atoms / rings
53 / 1
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
ZRWALHMHAYZWEV-VJBGVNKVSA-N
SMILES
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)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
BDBM50421775 (preferred) BDBM50421775 (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:BDBM50421775 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421775 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(=O)CC(C)C)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/BDB055552/BDB055552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055552/BDB055552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055552/BDB055552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055552/BDB055552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055552/BDB055552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50421775 IC50 42 nM High DOI: 10.1021/jm00395a018
PMID: 3316655 		1