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Pro-Phe-His-Phe-Phe-Val-Tyr-Lys-NH2

E3L044358
Internal ID: BDB044358
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044358/BDB044358.sdf
Basic Properties
Compound ID
E3L044358
Internal ID
BDB044358
Molecular formula
C58H74N12O9
Molecular weight
1083.305000
Exact mass
1082.570172
XLogP
1.0445
TPSA
333.7500
HBA / HBD
12 / 12
Rotatable bonds
30
Heavy atoms / rings
79 / 6
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PFKVECNEIFOXBT-COQAPAFSSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Aliases
BDBM50022985 (preferred) Pro-Phe-His-Phe-Phe-Val-Tyr-Lys-NH2 (source_name) BDBM50022985 (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:BDBM50022985 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022985 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044358/BDB044358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044358/BDB044358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044358/BDB044358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044358/BDB044358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044358/BDB044358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022985 IC50 100000 nM Low DOI: 10.1021/jm00391a005
PMID: 3302256 		1