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BDBM50012757

E3L043751
Internal ID: BDB043751
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043751/BDB043751.sdf
Basic Properties
Compound ID
E3L043751
Internal ID
BDB043751
Molecular formula
C31H52N3O8P
Molecular weight
625.744000
Exact mass
625.349202
XLogP
4.3012
TPSA
163.2900
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
UXKFRMXMSKVHEO-FWEHEUNISA-N
SMILES
COP(=O)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50012757 (preferred) {3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-4-cyclohexyl-2-hydroxy-butyl}-phosphonic acid dimethyl ester (source_name) BDBM50012757 (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:BDBM50012757 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012757 Open - 10.1021/jm00164a011 PMID: 2105396
PubChem CID90663427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043751/BDB043751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043751/BDB043751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043751/BDB043751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043751/BDB043751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043751/BDB043751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012757 IC50 350 nM Moderate DOI: 10.1021/jm00164a011
PMID: 2105396 		1