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BDBM711104

E3L035807
Internal ID: BDB035807
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035807/BDB035807.sdf
Basic Properties
Compound ID
E3L035807
Internal ID
BDB035807
Molecular formula
C27H29F4N5O2
Molecular weight
531.554000
Exact mass
531.225738
XLogP
4.6103
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
WSFBAYOQRJXMIL-QHCPKHFHSA-N
SMILES
Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNCC(C)(C)F)cc3C(F)(F)F)C2=O)c1)C1COC1
Aliases
BDBM711104 (preferred) (R)-6-(((2-fluoro-2-methylpropyl)amino)methyl)-2-(3-((4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711104 (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:BDBM711104 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 BDBM711104 Open - 10.7270/Q2G44VSH
PubChem CID168262586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNCC(C)(C)F)cc3C(F)(F)F)C2=O)c1)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035807/BDB035807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035807/BDB035807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035807/BDB035807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035807/BDB035807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035807/BDB035807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711104 Kd 3.2 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711104 IC50 6.5 nM Very high DOI: 10.7270/Q2G44VSH 1