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Boc-Pro-Phe-His-Sta-Ile-Amp

E3L044289
Internal ID: BDB044289
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044289/BDB044289.sdf
Basic Properties
Compound ID
E3L044289
Internal ID
BDB044289
Molecular formula
C45H66N10O8
Molecular weight
875.085000
Exact mass
874.506509
XLogP
2.0270
TPSA
262.8600
HBA / HBD
11 / 8
Rotatable bonds
22
Heavy atoms / rings
63 / 4
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
IFVRMXRXQKVDCE-BTQAAEOHSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50022896 (preferred) Boc-Pro-Phe-His-Sta-Ile-Amp (source_name) BDBM50022896 (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:BDBM50022896 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022896 Open - 10.1021/jm00398a029 PMID: 3279210
PubChem CID44374163 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(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044289/BDB044289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044289/BDB044289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044289/BDB044289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044289/BDB044289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044289/BDB044289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022896 IC50 4100 nM Low DOI: 10.1021/jm00398a029
PMID: 3279210 		1