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BDBM50014126

E3L043847
Internal ID: BDB043847
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043847/BDB043847.sdf
Basic Properties
Compound ID
E3L043847
Internal ID
BDB043847
Molecular formula
C49H62N8O10
Molecular weight
923.081000
Exact mass
922.458890
XLogP
4.2949
TPSA
275.1500
HBA / HBD
12 / 10
Rotatable bonds
23
Heavy atoms / rings
67 / 5
Activity summary
IC50 unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
CWEVSVWHBJCKKY-QWLMHRPPSA-N
SMILES
COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Aliases
BDBM50014126 (preferred) BDBM50014126 (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:BDBM50014126 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014126 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043847/BDB043847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043847/BDB043847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043847/BDB043847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043847/BDB043847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043847/BDB043847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014126 IC50 1100 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014126 IC50 320 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1