< Back to small molecule database

H-Arg(Me2)-Tyr(3-F)-Phe-NH2

E3L038796
Internal ID: BDB038796
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038796/BDB038796.sdf
Basic Properties
Compound ID
E3L038796
Internal ID
BDB038796
Molecular formula
C26H36FN7O4
Molecular weight
529.617000
Exact mass
529.281281
XLogP
-0.0351
TPSA
186.6600
HBA / HBD
6 / 7
Rotatable bonds
13
Heavy atoms / rings
38 / 2
Activity summary
Ki < 1000.00000000 nM
2 activity record(s) imported
InChIKey
YWJKSRXESQEALE-ACRUOGEOSA-N
SMILES
CN(C)C(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM748340 (preferred) H-Arg(Me2)-Tyr(3-F)-Phe-NH2 (source_name) BDBM748340 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IWV7 UBR1
E3 ubiquitin-protein ligase UBR1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748340 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748340 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748340 Open - 10.7270/Q26D5ZKQ
PubChem CID169180653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038796/BDB038796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038796/BDB038796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038796/BDB038796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038796/BDB038796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038796/BDB038796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748340 Ki <1000 nM Uncertain DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748340 Ki 5500 nM Low DOI: 10.7270/Q26D5ZKQ 1