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BDBM711035

E3L035740
Internal ID: BDB035740
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035740/BDB035740.sdf
Basic Properties
Compound ID
E3L035740
Internal ID
BDB035740
Molecular formula
C27H29F4N5O
Molecular weight
515.555000
Exact mass
515.230823
XLogP
5.6496
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 0.65000000 nM
2 activity record(s) imported
InChIKey
CNEOTFWIHFCFNF-AREMUKBSSA-N
SMILES
CC[C@@](F)(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)c1nncn1C
Aliases
BDBM711035 (preferred) (R)-2-(3-(1-fluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711035 (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:BDBM711035 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 BDBM711035 Open - 10.7270/Q2G44VSH
PubChem CID168262800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](F)(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)c1nncn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035740/BDB035740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035740/BDB035740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035740/BDB035740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035740/BDB035740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035740/BDB035740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711035 Kd 0.65 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711035 IC50 4.6 nM Very high DOI: 10.7270/Q2G44VSH 1