< Back to small molecule database

BDBM50017775

E3L043949
Internal ID: BDB043949
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043949/BDB043949.sdf
Basic Properties
Compound ID
E3L043949
Internal ID
BDB043949
Molecular formula
C30H44N8O5
Molecular weight
596.733000
Exact mass
596.343467
XLogP
3.6994
TPSA
194.2000
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 7.50000000 nM
1 activity record(s) imported
InChIKey
YWPUXEZQYIFNID-KEVKATSASA-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)CN=[N+]=[N-]
Aliases
BDBM50017775 (preferred) {1-[1-(3-Azido-1-cyclohexylmethyl-2-hydroxy-propylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50017775 (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:BDBM50017775 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017775 Open - 10.1021/jm00126a038 PMID: 2657067
PubChem CID44278067 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)CN=[N+]=[N-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043949/BDB043949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043949/BDB043949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043949/BDB043949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043949/BDB043949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043949/BDB043949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017775 IC50 7.5 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		1