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Boc-Phe-His-Sta-Leu-p-chlorobenzylamide

E3L044438
Internal ID: BDB044438
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044438/BDB044438.sdf
Basic Properties
Compound ID
E3L044438
Internal ID
BDB044438
Molecular formula
C41H58ClN7O7
Molecular weight
796.410000
Exact mass
795.408625
XLogP
4.3556
TPSA
203.6400
HBA / HBD
8 / 7
Rotatable bonds
20
Heavy atoms / rings
56 / 3
Activity summary
Ki unknown 50.00000000 nM
3 activity record(s) imported
InChIKey
PNZRYJNQFXMDNY-DMCQDZEQSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
Aliases
BDBM50023089 (preferred) Boc-Phe-His-Sta-Leu-p-chlorobenzylamide (source_name) BDBM50023089 (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:BDBM50023089 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023089 Open - 10.1021/jm00393a029 PMID: 3309316
PubChem CID44297957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044438/BDB044438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044438/BDB044438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044438/BDB044438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044438/BDB044438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044438/BDB044438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023089 Ki 280 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023089 Ki 50 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023089 Ki 240 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1