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H-2Thi-Ile-Phe-NH2

E3L038789
Internal ID: BDB038789
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038789/BDB038789.sdf
Basic Properties
Compound ID
E3L038789
Internal ID
BDB038789
Molecular formula
C22H30N4O3S
Molecular weight
430.574000
Exact mass
430.203862
XLogP
1.3616
TPSA
127.3100
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
Ki > 100000.00000000 nM
2 activity record(s) imported
InChIKey
BTCMYKMDRSRZKC-QZHFEQFPSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM748333 (preferred) H-2Thi-Ile-Phe-NH2 (source_name) BDBM748333 (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:BDBM748333 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748333 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748333 Open - 10.7270/Q26D5ZKQ
PubChem CID176780161 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)Cc1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038789/BDB038789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038789/BDB038789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038789/BDB038789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038789/BDB038789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038789/BDB038789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748333 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748333 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1