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BDBM50642746

E3L064925
Internal ID: BDB064925
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064925/BDB064925.sdf
Basic Properties
Compound ID
E3L064925
Internal ID
BDB064925
Molecular formula
C19H16N4O
Molecular weight
316.364000
Exact mass
316.132411
XLogP
3.5163
TPSA
57.5900
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 167000.00000000 nM
1 activity record(s) imported
InChIKey
IBUTUOVTDKWFQG-UHFFFAOYSA-N
SMILES
CN(C)c1c2c(c3nc4ccccc4c4c3c1N=C4)NCCC2=O
Aliases
BDBM50642746 (preferred) BDBM50642746 (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:BDBM50642746 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642746 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)c1c2c(c3nc4ccccc4c4c3c1N=C4)NCCC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064925/BDB064925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064925/BDB064925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064925/BDB064925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064925/BDB064925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064925/BDB064925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642746 IC50 167000 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1