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BDBM50014122

E3L043843
Internal ID: BDB043843
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043843/BDB043843.sdf
Basic Properties
Compound ID
E3L043843
Internal ID
BDB043843
Molecular formula
C44H55N7O7
Molecular weight
793.966000
Exact mass
793.416297
XLogP
5.2486
TPSA
219.7500
HBA / HBD
9 / 9
Rotatable bonds
18
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
OUWGWCCFBIKUFS-GFUNQTSSSA-N
SMILES
CC(C)(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Aliases
BDBM50014122 (preferred) (1-{5-Amino-1-[1-(2,2-dimethyl-propylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-pentyl}-3-benzyl-2,5,9-trioxo-[1,4]diazonan-6-yl)-carbamic acid benzyl ester (source_name) BDBM50014122 (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:BDBM50014122 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014122 Open - 10.1021/jm00171a033 PMID: 2202828
PubChem CID91928877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CNC(=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/BDB043843/BDB043843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043843/BDB043843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043843/BDB043843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043843/BDB043843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043843/BDB043843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014122 IC50 1700 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1