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BDBM50028313

E3L044591
Internal ID: BDB044591
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044591/BDB044591.sdf
Basic Properties
Compound ID
E3L044591
Internal ID
BDB044591
Molecular formula
C33H63N5O8
Molecular weight
657.894000
Exact mass
657.467664
XLogP
0.9848
TPSA
206.1900
HBA / HBD
8 / 8
Rotatable bonds
21
Heavy atoms / rings
46 / 0
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
AKRUNYGNLDPBSW-XJBBECLMSA-N
SMILES
CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NC(CC(C)C)[C@@H](O)CO)C(C)C)C(C)C
Aliases
BDBM50028313 (preferred) isovaleryl-D-Val-D-Val-Sta(3S,4xi)-D-Ala-bAla(2R-OH,3-iBu)-ol (source_name) BDBM50028313 (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:BDBM50028313 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028313 Open - 10.1021/jm00175a006 PMID: 6767029
PubChem CID44340316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NC(CC(C)C)[C@@H](O)CO)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044591/BDB044591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044591/BDB044591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044591/BDB044591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044591/BDB044591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044591/BDB044591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028313 IC50 320 nM Moderate DOI: 10.1021/jm00175a006
PMID: 6767029 		1