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Boc-Phe-His-Leu-ol

E3L054934
Internal ID: BDB054934
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054934/BDB054934.sdf
Basic Properties
Compound ID
E3L054934
Internal ID
BDB054934
Molecular formula
C26H39N5O5
Molecular weight
501.628000
Exact mass
501.295119
XLogP
2.0962
TPSA
145.4400
HBA / HBD
6 / 5
Rotatable bonds
12
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
YNCOBXXHBHZQFY-FKBYEOEOSA-N
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50391336 (preferred) Boc-Phe-His-Leu-ol (source_name) BDBM50391336 (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:BDBM50391336 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391336 Open - 10.1016/S0960-894X(00)80624-1
PubChem CID13420949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054934/BDB054934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054934/BDB054934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054934/BDB054934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054934/BDB054934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054934/BDB054934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50391336 IC50 16000 nM Low DOI: 10.1016/S0960-894X(00)80624-1 1