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BDBM50593284

E3L062033
Internal ID: BDB062033
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB062033/BDB062033.sdf
Basic Properties
Compound ID
E3L062033
Internal ID
BDB062033
Molecular formula
C35H44F3N7O3
Molecular weight
667.777000
Exact mass
667.345773
XLogP
4.9934
TPSA
88.8500
HBA / HBD
8 / 0
Rotatable bonds
9
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
KLPFKFUBXIWSDL-LJAQVGFWSA-N
SMILES
CC(C)[C@@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(OC3CCCC3)n1)C2=O
Aliases
BDBM50593284 (preferred) BDBM50593284 (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:BDBM50593284 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593284 Open - 10.7270/Q2VD73GP; 10.1021/acs.jmedchem.3c01101 PMID: 36267136; 37676858
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(OC3CCCC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062033/BDB062033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062033/BDB062033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062033/BDB062033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062033/BDB062033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062033/BDB062033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593284 IC50 5.5 nM Very high DOI: 10.7270/Q2VD73GP
PMID: 36267136 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593284 IC50 5.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01101
PMID: 37676858 		1