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BDBM50014073

E3L043813
Internal ID: BDB043813
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043813/BDB043813.sdf
Basic Properties
Compound ID
E3L043813
Internal ID
BDB043813
Molecular formula
C35H52N6O7
Molecular weight
668.836000
Exact mass
668.389748
XLogP
2.4476
TPSA
166.1900
HBA / HBD
8 / 4
Rotatable bonds
18
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 0.59000000 nM
2 activity record(s) imported
InChIKey
BGSKVEJIUFEIND-BQBSFFJSSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCOC)Cc2ccccc2)OC1=O
Aliases
BDBM50014073 (preferred) BDBM50014073 (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:BDBM50014073 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014073 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)N(C)CCOC)Cc2ccccc2)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043813/BDB043813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043813/BDB043813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043813/BDB043813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043813/BDB043813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043813/BDB043813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014073 IC50 0.59 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014073 IC50 1.5 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1