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Boc-His-Pro[CH2O]Phe-His-LVA-Ile-Amp

E3L044287
Internal ID: BDB044287
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044287/BDB044287.sdf
Basic Properties
Compound ID
E3L044287
Internal ID
BDB044287
Molecular formula
C55H82N12O9
Molecular weight
1055.336000
Exact mass
1054.632772
XLogP
3.6633
TPSA
286.7800
HBA / HBD
13 / 9
Rotatable bonds
29
Heavy atoms / rings
76 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
WYWLOAOJNGDLTH-MFMSSFFBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50022894 (preferred) Boc-His-Pro[CH2O]Phe-His-LVA-Ile-Amp (source_name) BDBM50022894 (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:BDBM50022894 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022894 Open - 10.1021/jm00398a029 PMID: 3279210
PubChem CID44373955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044287/BDB044287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044287/BDB044287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044287/BDB044287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044287/BDB044287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044287/BDB044287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022894 IC50 3000 nM Low DOI: 10.1021/jm00398a029
PMID: 3279210 		1