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BDBM50642755

E3L064934
Internal ID: BDB064934
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064934/BDB064934.sdf
Basic Properties
Compound ID
E3L064934
Internal ID
BDB064934
Molecular formula
C29H33F3N6O2
Molecular weight
554.617000
Exact mass
554.261709
XLogP
4.5163
TPSA
80.5900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 100000.00000000 nM
1 activity record(s) imported
InChIKey
OXNOMEAWUJEOLG-LBNVMWSVSA-N
SMILES
Cn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@](C)(O)C4)cn3c2=O)c1)C1CCC1
Aliases
BDBM50642755 (preferred) BDBM50642755 (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:BDBM50642755 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642755 Open - 10.7270/Q2930ZTS PMID: 38181380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@](C)(O)C4)cn3c2=O)c1)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064934/BDB064934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064934/BDB064934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064934/BDB064934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064934/BDB064934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064934/BDB064934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642755 IC50 <100000 nM Uncertain DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1