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BDBM758131

E3L040181
Internal ID: BDB040181
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040181/BDB040181.sdf
Basic Properties
Compound ID
E3L040181
Internal ID
BDB040181
Molecular formula
C31H39F3N8O3S
Molecular weight
660.767000
Exact mass
660.281793
XLogP
4.0470
TPSA
134.1400
HBA / HBD
8 / 3
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
VUYJFBDZQLIUDS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)CCNc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM758131 (preferred) BDBM758131 (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:BDBM758131 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758131 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)CCNc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040181/BDB040181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040181/BDB040181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040181/BDB040181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040181/BDB040181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040181/BDB040181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758131 IC50 70 nM High DOI: 10.7270/Q22N572G 1