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BDBM50451317

E3L056799
Internal ID: BDB056799
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056799/BDB056799.sdf
Basic Properties
Compound ID
E3L056799
Internal ID
BDB056799
Molecular formula
C31H44FN3O5
Molecular weight
557.707000
Exact mass
557.326500
XLogP
3.9796
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
BBFVVIHNSIAIKK-KZQYXEPFSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1
Aliases
BDBM50451317 (preferred) methyl [4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-((3R)-1-{4-[(2-hydroxyethyl)amino]butanoyl}-3-piperidinyl)butyl]carbamate (source_name) BDBM50451317 (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:BDBM50451317 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451317 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59620457 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)CCCNCCO)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056799/BDB056799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056799/BDB056799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056799/BDB056799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056799/BDB056799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056799/BDB056799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451317 IC50 63 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451317 IC50 2.5 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1