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Z-Pro-Phe-His-LeuP(CH2)Val-Ala-Sta-OMe

E3L043966
Internal ID: BDB043966
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043966/BDB043966.sdf
Basic Properties
Compound ID
E3L043966
Internal ID
BDB043966
Molecular formula
C51H75N8O12P
Molecular weight
1023.179000
Exact mass
1022.524206
XLogP
3.9563
TPSA
287.5500
HBA / HBD
12 / 8
Rotatable bonds
27
Heavy atoms / rings
72 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
XFQKNTPXACLJLI-AWGACFMHSA-N
SMILES
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
Aliases
BDBM50017799 (preferred) Z-Pro-Phe-His-LeuP(CH2)Val-Ala-Sta-OMe (source_name) BDBM50017799 (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:BDBM50017799 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017799 Open - 10.1021/jm00127a041 PMID: 2661820
PubChem CID44290381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043966/BDB043966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043966/BDB043966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043966/BDB043966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043966/BDB043966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043966/BDB043966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017799 IC50 900 nM Moderate DOI: 10.1021/jm00127a041
PMID: 2661820 		1