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BDBM50330360

E3L052893
Internal ID: BDB052893
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052893/BDB052893.sdf
Basic Properties
Compound ID
E3L052893
Internal ID
BDB052893
Molecular formula
C35H60N4O6
Molecular weight
632.887000
Exact mass
632.451286
XLogP
3.9994
TPSA
143.2200
HBA / HBD
7 / 4
Rotatable bonds
20
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
YCTGZMYVONHILF-DNUNIWOASA-N
SMILES
COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C
Aliases
BDBM50330360 (preferred) N-((2S,4S,5S,7S)-7-(2-(1-acetylpiperidin-4-yl)ethylcarbamoyl)-4-amino-5-hydroxy-2-isopropyl-8-methylnonyl)-2-(4-methoxybutoxy)benzamide (source_name) BDBM50330360 (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:BDBM50330360 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330360 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52941681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052893/BDB052893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052893/BDB052893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052893/BDB052893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052893/BDB052893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052893/BDB052893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330360 IC50 0.3 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1