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BDBM748319

E3L038775
Internal ID: BDB038775
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038775/BDB038775.sdf
Basic Properties
Compound ID
E3L038775
Internal ID
BDB038775
Molecular formula
C27H39N7O4
Molecular weight
525.654000
Exact mass
525.306353
XLogP
0.1342
TPSA
186.6600
HBA / HBD
6 / 7
Rotatable bonds
13
Heavy atoms / rings
38 / 2
Activity summary
Ki unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
JQFXHNCNTRJSLJ-FKBYEOEOSA-N
SMILES
CNC(=N)N(C)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(C)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM748319 (preferred) BDBM748319 (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:BDBM748319 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748319 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748319 Open - 10.7270/Q26D5ZKQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=N)N(C)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(C)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038775/BDB038775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038775/BDB038775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038775/BDB038775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038775/BDB038775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038775/BDB038775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748319 Ki 55000 nM Low DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748319 Ki 55000 nM Low DOI: 10.7270/Q26D5ZKQ 1