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BDBM50642756

E3L064935
Internal ID: BDB064935
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064935/BDB064935.sdf
Basic Properties
Compound ID
E3L064935
Internal ID
BDB064935
Molecular formula
C34H39F5N6O
Molecular weight
642.717000
Exact mass
642.310551
XLogP
7.2906
TPSA
75.0800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
MWGBAIIIZZHBCD-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NC3CCCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
Aliases
BDBM50642756 (preferred) BDBM50642756 (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:BDBM50642756 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642756 Open - 10.7270/Q22N572G; 10.7270/Q2930ZTS PMID: 38181380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NC3CCCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064935/BDB064935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064935/BDB064935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064935/BDB064935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064935/BDB064935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064935/BDB064935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642756 IC50 36 nM High DOI: 10.7270/Q22N572G 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642756 IC50 36 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1