< Back to small molecule database

BDBM347298

E3L015823
Internal ID: BDB015823
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015823/BDB015823.sdf
Basic Properties
Compound ID
E3L015823
Internal ID
BDB015823
Molecular formula
C35H45N3O5
Molecular weight
587.761000
Exact mass
587.335922
XLogP
4.0505
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
16
Heavy atoms / rings
43 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RWAJQZZUQOXACF-JHFJJOSTSA-N
SMILES
Cc1ccc(OCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)cc1C
Aliases
BDBM347298 (preferred) (4S,5S)-5-[[(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide (source_name) BDBM347298 (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:BDBM347298 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347298 Open - 10.7270/Q2HD7XR3
PubChem CID86582647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015823/BDB015823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015823/BDB015823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015823/BDB015823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015823/BDB015823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015823/BDB015823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347298 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1