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BDBM758003

E3L040056
Internal ID: BDB040056
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040056/BDB040056.sdf
Basic Properties
Compound ID
E3L040056
Internal ID
BDB040056
Molecular formula
C28H27F4N5O4S
Molecular weight
605.614000
Exact mass
605.171988
XLogP
3.2035
TPSA
97.6300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
BBJZBRMKCLMNSC-QHCPKHFHSA-N
SMILES
Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CS(=O)(=O)C6)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758003 (preferred) BDBM758003 (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:BDBM758003 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758003 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CS(=O)(=O)C6)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040056/BDB040056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040056/BDB040056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040056/BDB040056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040056/BDB040056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040056/BDB040056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758003 IC50 52 nM High DOI: 10.7270/Q22N572G 1