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BDBM50451333

E3L056815
Internal ID: BDB056815
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056815/BDB056815.sdf
Basic Properties
Compound ID
E3L056815
Internal ID
BDB056815
Molecular formula
C31H44FN3O4
Molecular weight
541.708000
Exact mass
541.331585
XLogP
4.9593
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 630.00000000 nM
1 activity record(s) imported
InChIKey
WCDPSRJZKOXEJJ-KZQYXEPFSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN(C)C)C2)c1
Aliases
BDBM50451333 (preferred) methyl N-[4-[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50451333 (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:BDBM50451333 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451333 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID145963758 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)CCCN(C)C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056815/BDB056815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056815/BDB056815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056815/BDB056815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056815/BDB056815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056815/BDB056815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451333 IC50 630 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1