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H-Arg(CH2CF3)(CH2CF3)-Tyr(3-Cl)-Phe-NH2

E3L038788
Internal ID: BDB038788
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038788/BDB038788.sdf
Basic Properties
Compound ID
E3L038788
Internal ID
BDB038788
Molecular formula
C26H33ClF3N7O4
Molecular weight
600.042000
Exact mass
599.223465
XLogP
1.0695
TPSA
195.4500
HBA / HBD
6 / 8
Rotatable bonds
14
Heavy atoms / rings
41 / 2
Activity summary
Ki < 1000.00000000 nM
2 activity record(s) imported
InChIKey
YBKNZVIKCGFHAF-UFYCRDLUSA-N
SMILES
N=C(NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NCC(F)(F)F
Aliases
BDBM748332 (preferred) H-Arg(CH2CF3)(CH2CF3)-Tyr(3-Cl)-Phe-NH2 (source_name) BDBM748332 (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:BDBM748332 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748332 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748332 Open - 10.7270/Q26D5ZKQ
PubChem CID177372823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038788/BDB038788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038788/BDB038788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038788/BDB038788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038788/BDB038788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038788/BDB038788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748332 Ki <1000 nM Uncertain DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748332 Ki <1000 nM Uncertain DOI: 10.7270/Q26D5ZKQ 1