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D-His-Pro-Phe-His-Ile-Ile-Val-Tyr-OH

E3L043946
Internal ID: BDB043946
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043946/BDB043946.sdf
Basic Properties
Compound ID
E3L043946
Internal ID
BDB043946
Molecular formula
C52H74N12O9
Molecular weight
1011.239000
Exact mass
1010.570172
XLogP
1.6423
TPSA
318.7500
HBA / HBD
12 / 11
Rotatable bonds
28
Heavy atoms / rings
73 / 5
Activity summary
Ki unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ABDWINSTWUZFIV-GMLLATMBSA-N
SMILES
CC(C)C[C@H](CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1
Aliases
BDBM50017487 (preferred) D-His-Pro-Phe-His-Ile-Ile-Val-Tyr-OH (source_name) BDBM50017487 (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:BDBM50017487 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017487 Open - 10.1021/jm00126a039 PMID: 2566685
PubChem CID44278482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043946/BDB043946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043946/BDB043946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043946/BDB043946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043946/BDB043946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043946/BDB043946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017487 Ki 1000 nM Moderate DOI: 10.1021/jm00126a039
PMID: 2566685 		1