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Pro-Phe-His-Statine-NH2

E3L044352
Internal ID: BDB044352
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044352/BDB044352.sdf
Basic Properties
Compound ID
E3L044352
Internal ID
BDB044352
Molecular formula
C28H41N7O5
Molecular weight
555.680000
Exact mass
555.316917
XLogP
-0.3163
TPSA
191.3300
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 68000.00000000 nM
1 activity record(s) imported
InChIKey
INIPXLSQVATMRA-WKCARCATSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(O)CC(N)=O
Aliases
BDBM50022979 (preferred) Pro-Phe-His-Statine-NH2 (source_name) BDBM50022979 (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:BDBM50022979 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022979 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(O)CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044352/BDB044352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044352/BDB044352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044352/BDB044352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044352/BDB044352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044352/BDB044352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022979 IC50 68000 nM Low DOI: 10.1021/jm00391a005
PMID: 3302256 		1