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BDBM747415

E3L038407
Internal ID: BDB038407
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038407/BDB038407.sdf
Basic Properties
Compound ID
E3L038407
Internal ID
BDB038407
Molecular formula
C29H24F3N7O
Molecular weight
543.553000
Exact mass
543.199443
XLogP
5.1918
TPSA
99.7300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
UAIHGNJBFBWLKW-UHFFFAOYSA-N
SMILES
CNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
Aliases
BDBM747415 (preferred) 4-[2-cyclopropyl-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747415 (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:BDBM747415 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747415 Open - 10.7270/Q279498Q
PubChem CID165411190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038407/BDB038407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038407/BDB038407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038407/BDB038407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038407/BDB038407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038407/BDB038407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747415 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1