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BDBM227017

E3L010952
Internal ID: BDB010952
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010952/BDB010952.sdf
Basic Properties
Compound ID
E3L010952
Internal ID
BDB010952
Molecular formula
C30H33F3N6O
Molecular weight
550.629000
Exact mass
550.266794
XLogP
5.6437
TPSA
61.0000
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
CODMIGGXJFOVFW-VTNQZFKNSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCOC6(CCC6)C5)cc4n3)c2)C[C@H](C)C1
Aliases
BDBM227017 (preferred) BDBM227017 (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:BDBM227017 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227017 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCOC6(CCC6)C5)cc4n3)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010952/BDB010952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010952/BDB010952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010952/BDB010952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010952/BDB010952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010952/BDB010952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227017 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1