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BDBM748329

E3L038785
Internal ID: BDB038785
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038785/BDB038785.sdf
Basic Properties
Compound ID
E3L038785
Internal ID
BDB038785
Molecular formula
C11H14N4O5
Molecular weight
282.256000
Exact mass
282.096420
XLogP
-1.2283
TPSA
161.5800
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
20 / 1
Activity summary
Ki > 100000.00000000 nM
2 activity record(s) imported
InChIKey
HGFDARWBRKQDNA-ZETCQYMHSA-N
SMILES
NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
Aliases
BDBM748329 (preferred) (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanamide (source_name) BDBM748329 (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:BDBM748329 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748329 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748329 Open - 10.7270/Q26D5ZKQ
PubChem CID169180640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038785/BDB038785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038785/BDB038785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038785/BDB038785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038785/BDB038785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038785/BDB038785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748329 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748329 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1