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BDBM50024191

E3L044518
Internal ID: BDB044518
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044518/BDB044518.sdf
Basic Properties
Compound ID
E3L044518
Internal ID
BDB044518
Molecular formula
C35H59N5O8
Molecular weight
677.884000
Exact mass
677.436364
XLogP
1.4729
TPSA
209.1800
HBA / HBD
9 / 7
Rotatable bonds
22
Heavy atoms / rings
48 / 1
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
WZHKLEDIWDFXHV-RQKKIUEJSA-N
SMILES
CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
Aliases
BDBM50024191 (preferred) 4-(2-{4-[2-(2-Amino-3-phenyl-propionylamino)-hexanoylamino]-3-hydroxy-6-methyl-heptanoylamino}-propionylamino)-3-hydroxy-6-methyl-heptanoic acid methyl ester (source_name) BDBM50024191 (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:BDBM50024191 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024191 Open - 10.1021/jm00157a006 PMID: 3543358
PubChem CID90663159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044518/BDB044518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044518/BDB044518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044518/BDB044518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044518/BDB044518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044518/BDB044518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024191 IC50 770 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1