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Pro-Trp(CHO)-Pro-Phe-His-Statine-Ile-Trp(CHO)NH2

E3L044361
Internal ID: BDB044361
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044361/BDB044361.sdf
Basic Properties
Compound ID
E3L044361
Internal ID
BDB044361
Molecular formula
C63H79N13O11
Molecular weight
1194.405000
Exact mass
1193.602200
XLogP
1.6466
TPSA
342.9400
HBA / HBD
13 / 10
Rotatable bonds
30
Heavy atoms / rings
87 / 8
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
YVJDYVNEBPHLJT-YBJUPOOLSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
Aliases
BDBM50022988 (preferred) Pro-Trp(CHO)-Pro-Phe-His-Statine-Ile-Trp(CHO)NH2 (source_name) BDBM50022988 (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:BDBM50022988 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022988 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044361/BDB044361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044361/BDB044361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044361/BDB044361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044361/BDB044361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044361/BDB044361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022988 IC50 16 nM High DOI: 10.1021/jm00391a005
PMID: 3302256 		1