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

E3L060875
Internal ID: BDB060875
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB060875/BDB060875.sdf
Basic Properties
Compound ID
E3L060875
Internal ID
BDB060875
Molecular formula
C25H36N5O12P
Molecular weight
629.560000
Exact mass
629.209808
XLogP
-2.1032
TPSA
274.9900
HBA / HBD
9 / 8
Rotatable bonds
15
Heavy atoms / rings
43 / 2
Activity summary
Kd unknown 98300.00000000 nM
2 activity record(s) imported
InChIKey
QANOFYFCGTYFSE-DWKCJSFCSA-N
SMILES
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
Aliases
BDBM50570686 (preferred) Ac-Tyr(PO3H2)-Thr-Pro-Glu-NH2 (source_name) BDBM50570686 (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:BDBM50570686 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570686 Open - 10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem CID164624082 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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060875/BDB060875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060875/BDB060875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060875/BDB060875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060875/BDB060875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060875/BDB060875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570686 IC50 398500 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570686 Kd 98300 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1