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BDBM50022604

E3L044190
Internal ID: BDB044190
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044190/BDB044190.sdf
Basic Properties
Compound ID
E3L044190
Internal ID
BDB044190
Molecular formula
C31H49N5O6
Molecular weight
587.762000
Exact mass
587.368284
XLogP
2.8718
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
DNIOBUSPWFAGAF-JSLVBRCRSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50022604 (preferred) {1-[1-(2,3-Dihydroxy-1-isobutyl-5-methyl-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022604 (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:BDBM50022604 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022604 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044190/BDB044190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044190/BDB044190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044190/BDB044190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044190/BDB044190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044190/BDB044190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022604 IC50 11 nM High DOI: 10.1021/jm00120a005
PMID: 3143009 		1