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

E3L060886
Internal ID: BDB060886
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB060886/BDB060886.sdf
Basic Properties
Compound ID
E3L060886
Internal ID
BDB060886
Molecular formula
C34H45N6O13P
Molecular weight
776.737000
Exact mass
776.278222
XLogP
-1.3757
TPSA
304.0900
HBA / HBD
10 / 9
Rotatable bonds
19
Heavy atoms / rings
54 / 3
Activity summary
Kd unknown 33500.00000000 nM
1 activity record(s) imported
InChIKey
PTUZFVHFRTYKJO-ZQAYLKFXSA-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)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
Aliases
BDBM50570697 (preferred) Ac-Tyr(PO3H2)-Thr-Pro-Glu-Phe-NH2 (source_name) BDBM50570697 (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:BDBM50570697 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570697 Open - 10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem CID164612781 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)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060886/BDB060886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060886/BDB060886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060886/BDB060886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060886/BDB060886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060886/BDB060886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50570697 Kd 33500 nM Low DOI: 10.1016/j.bmc.2021.116130
PMID: 33848699 		1