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BDBM50006422

E3L043410
Internal ID: BDB043410
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043410/BDB043410.sdf
Basic Properties
Compound ID
E3L043410
Internal ID
BDB043410
Molecular formula
C36H55N5O5S
Molecular weight
669.933000
Exact mass
669.392391
XLogP
5.4550
TPSA
145.4400
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 289.00000000 nM
1 activity record(s) imported
InChIKey
ZFLXSLWPWICHNH-YDPTYEFTSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
Aliases
BDBM50006422 (preferred) {1-[1-(1-Cyclohexylmethyl-3-cyclohexylsulfanyl-2-hydroxy-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50006422 (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:BDBM50006422 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006422 Open - 10.1021/jm00089a023 PMID: 1597860
PubChem CID13892814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043410/BDB043410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043410/BDB043410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043410/BDB043410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043410/BDB043410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043410/BDB043410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006422 IC50 289 nM Moderate DOI: 10.1021/jm00089a023
PMID: 1597860 		1