< Back to small molecule database

BDBM50451313

E3L056795
Internal ID: BDB056795
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056795/BDB056795.sdf
Basic Properties
Compound ID
E3L056795
Internal ID
BDB056795
Molecular formula
C31H42FN3O6
Molecular weight
571.690000
Exact mass
571.305764
XLogP
3.8980
TPSA
131.1900
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
UWTPQSLKZKEZLQ-ZQMDHAFISA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OC)C2)c1
Aliases
BDBM50451313 (preferred) methyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate (source_name) BDBM50451313 (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:BDBM50451313 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451313 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID145966339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OC)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056795/BDB056795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056795/BDB056795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056795/BDB056795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056795/BDB056795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056795/BDB056795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451313 IC50 540 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451313 IC50 25 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1