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BDBM710972

E3L035679
Internal ID: BDB035679
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035679/BDB035679.sdf
Basic Properties
Compound ID
E3L035679
Internal ID
BDB035679
Molecular formula
C27H26F3N5O3S
Molecular weight
557.598000
Exact mass
557.170845
XLogP
3.7151
TPSA
103.1800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
FESPQUDYDLXPOA-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(C(=O)NC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[S+]([O-])C1
Aliases
BDBM710972 (preferred) N-(1-methylcyclobutyl)-2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)-1-oxothietan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide (source_name) BDBM710972 (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:BDBM710972 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 BDBM710972 Open - 10.7270/Q2G44VSH
PubChem CID168835307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(C(=O)NC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[S+]([O-])C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035679/BDB035679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035679/BDB035679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035679/BDB035679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035679/BDB035679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035679/BDB035679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710972 Kd 110 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710972 IC50 200 nM Moderate DOI: 10.7270/Q2G44VSH 1