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BDBM50014071

E3L043811
Internal ID: BDB043811
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043811/BDB043811.sdf
Basic Properties
Compound ID
E3L043811
Internal ID
BDB043811
Molecular formula
C43H66N6O12
Molecular weight
859.031000
Exact mass
858.473872
XLogP
2.1964
TPSA
212.3400
HBA / HBD
13 / 4
Rotatable bonds
27
Heavy atoms / rings
61 / 5
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
LRHAWEOLBYPKLR-BJKCDDIJSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)Cc2ccccc2)OC1=O
Aliases
BDBM50014071 (preferred) BDBM50014071 (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:BDBM50014071 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014071 Open - 10.1021/jm00169a024 PMID: 2194033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)Cc2ccccc2)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043811/BDB043811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043811/BDB043811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043811/BDB043811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043811/BDB043811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043811/BDB043811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014071 IC50 7.3 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014071 IC50 1.6 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1