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Boc-Phe-His-Cha-CH2-S-Leu-NHCO(CH2)2C6H5

E3L044160
Internal ID: BDB044160
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044160/BDB044160.sdf
Basic Properties
Compound ID
E3L044160
Internal ID
BDB044160
Molecular formula
C44H64N6O6S
Molecular weight
805.099000
Exact mass
804.460805
XLogP
6.2435
TPSA
174.5400
HBA / HBD
8 / 6
Rotatable bonds
21
Heavy atoms / rings
57 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
OKBAITUXSBCPEF-DVVBUKOBSA-N
SMILES
CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022521 (preferred) Boc-Phe-His-Cha-CH2-S-Leu-NHCO(CH2)2C6H5 (source_name) BDBM50022521 (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:BDBM50022521 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022521 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID44371769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044160/BDB044160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044160/BDB044160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044160/BDB044160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044160/BDB044160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044160/BDB044160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022521 IC50 7 nM Very high DOI: 10.1021/jm00398a022
PMID: 3126296 		1