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H-His(1-Me)-Ile-Phe-NH2

E3L038781
Internal ID: BDB038781
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038781/BDB038781.sdf
Basic Properties
Compound ID
E3L038781
Internal ID
BDB038781
Molecular formula
C22H32N6O3
Molecular weight
428.537000
Exact mass
428.253589
XLogP
0.0336
TPSA
145.1300
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
Ki > 100000.00000000 nM
2 activity record(s) imported
InChIKey
RJURKSQFEQCNPE-QZHFEQFPSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cn(C)cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM748325 (preferred) H-His(1-Me)-Ile-Phe-NH2 (source_name) BDBM748325 (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:BDBM748325 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748325 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748325 Open - 10.7270/Q26D5ZKQ
PubChem CID176780154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cn(C)cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038781/BDB038781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038781/BDB038781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038781/BDB038781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038781/BDB038781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038781/BDB038781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748325 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748325 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1