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BDBM50017784

E3L043958
Internal ID: BDB043958
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043958/BDB043958.sdf
Basic Properties
Compound ID
E3L043958
Internal ID
BDB043958
Molecular formula
C32H48N8O6
Molecular weight
640.786000
Exact mass
640.369681
XLogP
3.3079
TPSA
214.4300
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
BBAJUDQUKHLFJS-DHIPOJKXSA-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)[C@@H](CO)CN=[N+]=[N-]
Aliases
BDBM50017784 (preferred) {1-[1-(4-Azido-1-cyclohexylmethyl-2-hydroxy-3-hydroxymethyl-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50017784 (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:BDBM50017784 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017784 Open - 10.1021/jm00126a038 PMID: 2657067
PubChem CID44278465 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)[C@@H](CO)CN=[N+]=[N-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043958/BDB043958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043958/BDB043958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043958/BDB043958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043958/BDB043958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043958/BDB043958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017784 IC50 370 nM Moderate DOI: 10.1021/jm00126a038
PMID: 2657067 		1