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H-Pro-His-Pro-Phe-His-Sta(3xi,4S)-Ile-His-D-Lys-OH

E3L054246
Internal ID: BDB054246
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054246/BDB054246.sdf
Basic Properties
Compound ID
E3L054246
Internal ID
BDB054246
Molecular formula
C57H84N16O11
Molecular weight
1169.400000
Exact mass
1168.650548
XLogP
-0.6801
TPSA
405.6300
HBA / HBD
15 / 14
Rotatable bonds
34
Heavy atoms / rings
84 / 6
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
XTEXKANGLALXRB-VZDFEWFDSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
Aliases
BDBM50367718 (preferred) H-Pro-His-Pro-Phe-His-Sta(3xi,4S)-Ile-His-D-Lys-OH (source_name) BDBM50367718 (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:BDBM50367718 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367718 Open - 10.1021/jm00402a022 PMID: 3290486
PubChem CID73355790 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@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054246/BDB054246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054246/BDB054246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054246/BDB054246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054246/BDB054246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054246/BDB054246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367718 IC50 26 nM High DOI: 10.1021/jm00402a022
PMID: 3290486 		1