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BDBM50451332

E3L056814
Internal ID: BDB056814
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056814/BDB056814.sdf
Basic Properties
Compound ID
E3L056814
Internal ID
BDB056814
Molecular formula
C30H40FN3O6
Molecular weight
557.663000
Exact mass
557.290114
XLogP
3.8096
TPSA
142.1900
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
UFXGOSJSEDBXGF-LLNJOTLQSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)O)C2)c1
Aliases
BDBM50451332 (preferred) (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid (source_name) BDBM50451332 (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:BDBM50451332 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451332 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59620428 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)O)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056814/BDB056814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056814/BDB056814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056814/BDB056814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056814/BDB056814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056814/BDB056814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451332 IC50 320 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1