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BDBM50025940

E3L044550
Internal ID: BDB044550
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044550/BDB044550.sdf
Basic Properties
Compound ID
E3L044550
Internal ID
BDB044550
Molecular formula
C43H54N8O7
Molecular weight
794.954000
Exact mass
794.411546
XLogP
1.4066
TPSA
237.5000
HBA / HBD
8 / 8
Rotatable bonds
22
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 64.00000000 nM
3 activity record(s) imported
InChIKey
NKFOIGBFTVJTDL-JPRYDEJLSA-N
SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50025940 (preferred) BDBM50025940 (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:BDBM50025940 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025940 Open - 10.1021/jm00150a007 PMID: 3906131
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044550/BDB044550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044550/BDB044550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044550/BDB044550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044550/BDB044550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044550/BDB044550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025940 IC50 100 nM High DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025940 IC50 64 nM High DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025940 Ki 210 nM Moderate DOI: 10.1021/jm00150a007
PMID: 3906131 		1