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BDBM50014114

E3L043835
Internal ID: BDB043835
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043835/BDB043835.sdf
Basic Properties
Compound ID
E3L043835
Internal ID
BDB043835
Molecular formula
C47H60N8O8
Molecular weight
865.045000
Exact mass
864.453411
XLogP
4.7533
TPSA
248.8500
HBA / HBD
10 / 10
Rotatable bonds
22
Heavy atoms / rings
63 / 5
Activity summary
IC50 unknown 850.00000000 nM
1 activity record(s) imported
InChIKey
ZPUXYNMXHQIJAW-RPDDGRLGSA-N
SMILES
CCNC(=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
BDBM50014114 (preferred) BDBM50014114 (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:BDBM50014114 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014114 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=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/BDB043835/BDB043835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043835/BDB043835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043835/BDB043835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043835/BDB043835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043835/BDB043835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014114 IC50 850 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1