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H-D-Phe(4-guanidino)-Tyr(Me)-Phe-NH2

E3L038784
Internal ID: BDB038784
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038784/BDB038784.sdf
Basic Properties
Compound ID
E3L038784
Internal ID
BDB038784
Molecular formula
C29H35N7O4
Molecular weight
545.644000
Exact mass
545.275053
XLogP
0.4102
TPSA
200.9400
HBA / HBD
6 / 6
Rotatable bonds
13
Heavy atoms / rings
40 / 3
Activity summary
Ki < 1000.00000000 nM
2 activity record(s) imported
InChIKey
UVJIJLXAJPTNJM-DSITVLBTSA-N
SMILES
COc1ccc(C[C@H](NC(=O)[C@H](N)Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Aliases
BDBM748328 (preferred) H-D-Phe(4-guanidino)-Tyr(Me)-Phe-NH2 (source_name) BDBM748328 (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:BDBM748328 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748328 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748328 Open - 10.7270/Q26D5ZKQ
PubChem CID170209549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)[C@H](N)Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038784/BDB038784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038784/BDB038784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038784/BDB038784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038784/BDB038784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038784/BDB038784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748328 Ki <1000 nM Uncertain DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748328 Ki <1000 nM Uncertain DOI: 10.7270/Q26D5ZKQ 1