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H-Gly-Tyr(PO3H2)-Thr-Pro-Glu-OH

E3L060874
Internal ID: BDB060874
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB060874/BDB060874.sdf
Basic Properties
Compound ID
E3L060874
Internal ID
BDB060874
Molecular formula
C25H36N5O13P
Molecular weight
645.559000
Exact mass
645.204723
XLogP
-2.5651
TPSA
295.2200
HBA / HBD
10 / 9
Rotatable bonds
16
Heavy atoms / rings
44 / 2
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
SHLIIFXPUQKTSD-BEACGEKWSA-N
SMILES
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
Aliases
BDBM50570685 (preferred) H-Gly-Tyr(PO3H2)-Thr-Pro-Glu-OH (source_name) BDBM50570685 (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:BDBM50570685 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570685 Open - 10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem CID164612476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060874/BDB060874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060874/BDB060874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060874/BDB060874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060874/BDB060874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060874/BDB060874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570685 IC50 >1000000 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1