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

E3L060873
Internal ID: BDB060873
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB060873/BDB060873.sdf
Basic Properties
Compound ID
E3L060873
Internal ID
BDB060873
Molecular formula
C30H43N6O13P
Molecular weight
726.677000
Exact mass
726.262572
XLogP
-2.1122
TPSA
295.3000
HBA / HBD
10 / 8
Rotatable bonds
16
Heavy atoms / rings
50 / 3
Activity summary
Kd unknown 5550.00000000 nM
2 activity record(s) imported
InChIKey
TYQPYKTVALPLKV-INJMXHEASA-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(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
Aliases
BDBM50570684 (preferred) Ac-Tyr(PO3H2)-Thr-Pro-Glu-Pro-NH2 (source_name) BDBM50570684 (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:BDBM50570684 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570684 Open - 10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem CID71710891 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(=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/BDB060873/BDB060873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060873/BDB060873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060873/BDB060873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060873/BDB060873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060873/BDB060873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570684 IC50 7840 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570684 Kd 5550 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1