< Back to small molecule database

BDBM347291

E3L015816
Internal ID: BDB015816
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015816/BDB015816.sdf
Basic Properties
Compound ID
E3L015816
Internal ID
BDB015816
Molecular formula
C34H40F3N3O5
Molecular weight
627.704000
Exact mass
627.292006
XLogP
4.4960
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RZYDFYGCBKMZSB-OLWNVYNHSA-N
SMILES
CC(C)[C@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1
Aliases
BDBM347291 (preferred) (4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide (source_name) BDBM347291 (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:BDBM347291 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347291 Open - 10.7270/Q2HD7XR3
PubChem CID86582483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015816/BDB015816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015816/BDB015816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015816/BDB015816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015816/BDB015816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015816/BDB015816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347291 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1