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D-His-Pro-Phe-His-Leu-CH2NH-Leu-Ile-His-OH

E3L044537
Internal ID: BDB044537
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044537/BDB044537.sdf
Basic Properties
Compound ID
E3L044537
Internal ID
BDB044537
Molecular formula
C50H74N14O8
Molecular weight
999.232000
Exact mass
998.581405
XLogP
1.0499
TPSA
327.2000
HBA / HBD
12 / 11
Rotatable bonds
29
Heavy atoms / rings
72 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
UXUUSDULLVCVSL-QFSRUOIDSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Aliases
BDBM50025907 (preferred) D-His-Pro-Phe-His-Leu-CH2NH-Leu-Ile-His-OH (source_name) BDBM50025907 (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:BDBM50025907 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025907 Open - 10.1021/jm00381a001 PMID: 3882966
PubChem CID44324787 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)[C@H](CC(C)C)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044537/BDB044537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044537/BDB044537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044537/BDB044537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044537/BDB044537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044537/BDB044537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025907 IC50 1000 nM Moderate DOI: 10.1021/jm00381a001
PMID: 3882966 		1