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BDBM710969

E3L035676
Internal ID: BDB035676
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035676/BDB035676.sdf
Basic Properties
Compound ID
E3L035676
Internal ID
BDB035676
Molecular formula
C23H20F3N5O2
Molecular weight
455.440000
Exact mass
455.156910
XLogP
3.5632
TPSA
94.1100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
LMZWLWNPSGVPBB-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(C(N)=O)cc4C(F)(F)F)C3=O)c2)CCC1
Aliases
BDBM710969 (preferred) 2-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-3-oxo-7-(trifluoromethyl)isoindoline-5-carboxamide (source_name) BDBM710969 (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:BDBM710969 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710969 Open - 10.7270/Q2G44VSH
PubChem CID168262652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(C(N)=O)cc4C(F)(F)F)C3=O)c2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035676/BDB035676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035676/BDB035676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035676/BDB035676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035676/BDB035676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035676/BDB035676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710969 Kd 210 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710969 IC50 190 nM Moderate DOI: 10.7270/Q2G44VSH 1