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BDBM50642745

E3L064924
Internal ID: BDB064924
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064924/BDB064924.sdf
Basic Properties
Compound ID
E3L064924
Internal ID
BDB064924
Molecular formula
C38H30N8O3
Molecular weight
646.711000
Exact mass
646.244087
XLogP
5.1805
TPSA
123.4600
HBA / HBD
10 / 1
Rotatable bonds
2
Heavy atoms / rings
49 / 10
Activity summary
IC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
CUTJPTATFAPSLM-UHFFFAOYSA-N
SMILES
CN(C)C1=C2C(=O)CCN=C2c2nc3ccccc3c3c2C1N(C1=Nc2c(N(C)C)c4c(c5nc6ccccc6c1c25)NCCC4=O)C3=O
Aliases
BDBM50642745 (preferred) BDBM50642745 (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:BDBM50642745 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642745 Open - 10.7270/Q2930ZTS PMID: 38181380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1=C2C(=O)CCN=C2c2nc3ccccc3c3c2C1N(C1=Nc2c(N(C)C)c4c(c5nc6ccccc6c1c25)NCCC4=O)C3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064924/BDB064924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064924/BDB064924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064924/BDB064924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064924/BDB064924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064924/BDB064924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642745 IC50 9700 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642745 IC50 7500 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1