< Back to small molecule database

Ac-Tyr(PO3H2)-Thr-Ala-Glu-Pro-NH2

E3L060878
Internal ID: BDB060878
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB060878/BDB060878.sdf
Basic Properties
Compound ID
E3L060878
Internal ID
BDB060878
Molecular formula
C28H41N6O13P
Molecular weight
700.639000
Exact mass
700.246922
XLogP
-2.5985
TPSA
304.0900
HBA / HBD
10 / 9
Rotatable bonds
17
Heavy atoms / rings
48 / 2
Activity summary
Kd unknown 24400.00000000 nM
2 activity record(s) imported
InChIKey
SBGFSMMTXHUZPP-MCGLDJKNSA-N
SMILES
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
Aliases
BDBM50570689 (preferred) Ac-Tyr(PO3H2)-Thr-Ala-Glu-Pro-NH2 (source_name) BDBM50570689 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50570689 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570689 Open - 10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem CID164621799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060878/BDB060878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060878/BDB060878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060878/BDB060878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060878/BDB060878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060878/BDB060878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570689 IC50 27290 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570689 Kd 24400 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1