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BDBM775024

E3L041597
Internal ID: BDB041597
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041597/BDB041597.sdf
Basic Properties
Compound ID
E3L041597
Internal ID
BDB041597
Molecular formula
C32H33F3N10O2S
Molecular weight
678.745000
Exact mass
678.246076
XLogP
4.0043
TPSA
128.3300
HBA / HBD
11 / 1
Rotatable bonds
10
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
OFCQAASSLWOOQV-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCN(c6nccs6)CC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM775024 (preferred) BDBM775024 (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:BDBM775024 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775024 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCN(c6nccs6)CC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041597/BDB041597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041597/BDB041597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041597/BDB041597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041597/BDB041597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041597/BDB041597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775024 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1