< Back to small molecule database

Boc-Trp-His-Sta-Ala-Sta-OMe

E3L044152
Internal ID: BDB044152
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044152/BDB044152.sdf
Basic Properties
Compound ID
E3L044152
Internal ID
BDB044152
Molecular formula
C42H64N8O10
Molecular weight
841.020000
Exact mass
840.474540
XLogP
2.2958
TPSA
265.9600
HBA / HBD
11 / 9
Rotatable bonds
22
Heavy atoms / rings
60 / 3
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
QWBOCOHZLMYOIA-ZCSJZHTNSA-N
SMILES
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Aliases
BDBM50022511 (preferred) Boc-Trp-His-Sta-Ala-Sta-OMe (source_name) BDBM50022511 (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:BDBM50022511 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022511 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID118718351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044152/BDB044152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044152/BDB044152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044152/BDB044152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044152/BDB044152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044152/BDB044152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022511 IC50 5.5 nM Very high DOI: 10.1021/jm00398a022
PMID: 3126296 		1