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BDBM758042

E3L040095
Internal ID: BDB040095
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040095/BDB040095.sdf
Basic Properties
Compound ID
E3L040095
Internal ID
BDB040095
Molecular formula
C30H33F5N6O
Molecular weight
588.625000
Exact mass
588.263601
XLogP
5.0398
TPSA
57.5000
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
RQALUHDTKHSQOT-LJQANCHMSA-N
SMILES
C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1C
Aliases
BDBM758042 (preferred) (R)-2-(3-(3,3-difluoro-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-((3,4-dimethylpiperazin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758042 (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:BDBM758042 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758042 Open - 10.7270/Q22N572G
PubChem CID164869173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040095/BDB040095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040095/BDB040095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040095/BDB040095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040095/BDB040095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040095/BDB040095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758042 IC50 34 nM High DOI: 10.7270/Q22N572G 1