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BDBM50014078

E3L043818
Internal ID: BDB043818
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043818/BDB043818.sdf
Basic Properties
Compound ID
E3L043818
Internal ID
BDB043818
Molecular formula
C30H44N8O5
Molecular weight
596.733000
Exact mass
596.343467
XLogP
2.3078
TPSA
205.2000
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
KYZQHPHXYFTWRL-JSLVBRCRSA-N
SMILES
CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]
Aliases
BDBM50014078 (preferred) N-{(S)-1-[(S)-1-((1S,2R,3S)-4-Azido-1-cyclohexylmethyl-2,3-dihydroxy-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-isobutyramide (source_name) BDBM50014078 (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:BDBM50014078 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014078 Open - 10.1021/jm00169a024 PMID: 2194033
PubChem CID14590920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043818/BDB043818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043818/BDB043818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043818/BDB043818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043818/BDB043818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043818/BDB043818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014078 IC50 0.29 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1