< Back to small molecule database

Ac-Trp-Pro-Phe-His-Sta-Ile-NH2

E3L044247
Internal ID: BDB044247
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044247/BDB044247.sdf
Basic Properties
Compound ID
E3L044247
Internal ID
BDB044247
Molecular formula
C47H64N10O8
Molecular weight
897.091000
Exact mass
896.490859
XLogP
1.6823
TPSA
273.6000
HBA / HBD
9 / 9
Rotatable bonds
23
Heavy atoms / rings
65 / 5
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
TVKUVJQHSALMJM-SSBFDGESSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)[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](Cc1c[nH]c2ccccc12)NC(C)=O)C(N)=O
Aliases
BDBM50022844 (preferred) Ac-Trp-Pro-Phe-His-Sta-Ile-NH2 (source_name) BDBM50022844 (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:BDBM50022844 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022844 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332763 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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044247/BDB044247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044247/BDB044247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044247/BDB044247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044247/BDB044247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044247/BDB044247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022844 IC50 1.6 nM Very high DOI: 10.1021/jm00396a006
PMID: 3275777 		1