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Iva--His-Pro-Phe-His-Sta-Leu-Phe-NH2(SCRIP)

E3L044241
Internal ID: BDB044241
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044241/BDB044241.sdf
Basic Properties
Compound ID
E3L044241
Internal ID
BDB044241
Molecular formula
C54H77N13O9
Molecular weight
1052.292000
Exact mass
1051.596721
XLogP
0.7591
TPSA
341.6100
HBA / HBD
12 / 11
Rotatable bonds
29
Heavy atoms / rings
76 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
YLFGKFNAVPVWDW-IUUVLTMPSA-N
SMILES
CCC(C)(N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50022837 (preferred) Iva--His-Pro-Phe-His-Sta-Leu-Phe-NH2(SCRIP) (source_name) BDBM50022837 (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:BDBM50022837 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022837 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044241/BDB044241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044241/BDB044241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044241/BDB044241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044241/BDB044241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044241/BDB044241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022837 IC50 16 nM High DOI: 10.1021/jm00396a006
PMID: 3275777 		1