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BDBM50005316

E3L043271
Internal ID: BDB043271
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043271/BDB043271.sdf
Basic Properties
Compound ID
E3L043271
Internal ID
BDB043271
Molecular formula
C41H68N4O6
Molecular weight
713.017000
Exact mass
712.513886
XLogP
6.8493
TPSA
137.0700
HBA / HBD
6 / 4
Rotatable bonds
18
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
NGAMTYRGAORJLD-WXSFHFDCSA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
Aliases
BDBM50005316 (preferred) BDBM50005316 (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:BDBM50005316 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005316 Open - 10.1021/jm00083a006 PMID: 1548675
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043271/BDB043271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043271/BDB043271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043271/BDB043271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043271/BDB043271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043271/BDB043271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005316 IC50 134 nM Moderate DOI: 10.1021/jm00083a006
PMID: 1548675 		1