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BDBM50002994

E3L043165
Internal ID: BDB043165
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043165/BDB043165.sdf
Basic Properties
Compound ID
E3L043165
Internal ID
BDB043165
Molecular formula
C36H51N5O5S2
Molecular weight
697.968000
Exact mass
697.333162
XLogP
4.9027
TPSA
154.1400
HBA / HBD
8 / 4
Rotatable bonds
17
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
PKLACMNPILZKAG-DNUNIWOASA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Aliases
BDBM50002994 (preferred) 2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyridin-2-ylsulfanyl)-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50002994 (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:BDBM50002994 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002994 Open - 10.1021/jm00097a010 PMID: 1404233
PubChem CID11765277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043165/BDB043165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043165/BDB043165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043165/BDB043165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043165/BDB043165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043165/BDB043165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002994 IC50 46 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1