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BDBM50451319

E3L056801
Internal ID: BDB056801
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056801/BDB056801.sdf
Basic Properties
Compound ID
E3L056801
Internal ID
BDB056801
Molecular formula
C30H42FN3O5
Molecular weight
543.680000
Exact mass
543.310850
XLogP
3.5879
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
FWSYQZYECHPKKP-QFYHAUMRSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
Aliases
BDBM50451319 (preferred) methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (source_name) BDBM50451319 (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:BDBM50451319 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451319 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59620461 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(O)CNC)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056801/BDB056801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056801/BDB056801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056801/BDB056801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056801/BDB056801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056801/BDB056801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451319 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451319 IC50 29 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1