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BDBM50451349

E3L056829
Internal ID: BDB056829
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056829/BDB056829.sdf
Basic Properties
Compound ID
E3L056829
Internal ID
BDB056829
Molecular formula
C31H42FN3O4
Molecular weight
539.692000
Exact mass
539.315935
XLogP
4.7596
TPSA
90.9000
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
FIZCATAPDULJQC-BNDRHBIXSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCCN3)C2)c1
Aliases
BDBM50451349 (preferred) methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-pyrrolidin-2-ylacetyl)piperidin-3-yl]butyl]carbamate (source_name) BDBM50451349 (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:BDBM50451349 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451349 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID145975681 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)CC3CCCN3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056829/BDB056829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056829/BDB056829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056829/BDB056829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056829/BDB056829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056829/BDB056829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451349 IC50 800 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1