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BDBM50451345

E3L056825
Internal ID: BDB056825
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056825/BDB056825.sdf
Basic Properties
Compound ID
E3L056825
Internal ID
BDB056825
Molecular formula
C37H46FN3O6
Molecular weight
647.788000
Exact mass
647.337064
XLogP
5.4684
TPSA
131.1900
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
COOPGZYSULILTI-QQAOMCSCSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OCc3ccccc3)C2)c1
Aliases
BDBM50451345 (preferred) phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate (source_name) BDBM50451345 (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:BDBM50451345 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451345 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59620483 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)OCc3ccccc3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056825/BDB056825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056825/BDB056825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056825/BDB056825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056825/BDB056825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056825/BDB056825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451345 IC50 16 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451345 IC50 450 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1