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myristoyl-Asp-Gly-Tyr(PO3H2)-Met-Pro-OH

E3L064979
Internal ID: BDB064979
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064979/BDB064979.sdf
Basic Properties
Compound ID
E3L064979
Internal ID
BDB064979
Molecular formula
C39H62N5O13PS
Molecular weight
871.988000
Exact mass
871.380245
XLogP
3.2757
TPSA
278.0700
HBA / HBD
10 / 8
Rotatable bonds
30
Heavy atoms / rings
59 / 2
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
MBHBSIOGJJYERC-YDPTYEFTSA-N
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50644668 (preferred) myristoyl-Asp-Gly-Tyr(PO3H2)-Met-Pro-OH (source_name) BDBM50644668 (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:BDBM50644668 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644668 Open - 10.7270/Q24Q80M6 PMID: 38457911
PubChem CID177383256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064979/BDB064979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064979/BDB064979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064979/BDB064979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064979/BDB064979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064979/BDB064979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644668 IC50 30000 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1