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BDBM50006194

E3L043385
Internal ID: BDB043385
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043385/BDB043385.sdf
Basic Properties
Compound ID
E3L043385
Internal ID
BDB043385
Molecular formula
C39H62N6O6
Molecular weight
710.961000
Exact mass
710.473084
XLogP
5.1102
TPSA
174.5400
HBA / HBD
7 / 6
Rotatable bonds
19
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
GHFCLDOTGDMEKT-LJADHVKFSA-N
SMILES
CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Aliases
BDBM50006194 (preferred) BDBM50006194 (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:BDBM50006194 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006194 Open - 10.1021/jm00088a007 PMID: 1588555
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043385/BDB043385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043385/BDB043385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043385/BDB043385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043385/BDB043385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043385/BDB043385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006194 IC50 6 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006194 IC50 200 nM Moderate DOI: 10.1021/jm00088a007
PMID: 1588555 		1