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BOC-Phe-Gly-ACHPA-Ile N-(3-Pyridylmethyl)amide

E3L043655
Internal ID: BDB043655
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043655/BDB043655.sdf
Basic Properties
Compound ID
E3L043655
Internal ID
BDB043655
Molecular formula
C39H58N6O7
Molecular weight
722.928000
Exact mass
722.436698
XLogP
3.6871
TPSA
187.8500
HBA / HBD
8 / 6
Rotatable bonds
18
Heavy atoms / rings
52 / 3
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
QFLMAWWUGVKQOP-KZLGYGLBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
Aliases
BDBM50010432 (preferred) BOC-Phe-Gly-ACHPA-Ile N-(3-Pyridylmethyl)amide (source_name) BDBM50010432 (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:BDBM50010432 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010432 Open - 10.1021/jm00115a016 PMID: 1956045
PubChem CID44339907 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[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043655/BDB043655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043655/BDB043655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043655/BDB043655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043655/BDB043655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043655/BDB043655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010432 IC50 2.8 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1