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BDBM747463

E3L038455
Internal ID: BDB038455
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038455/BDB038455.sdf
Basic Properties
Compound ID
E3L038455
Internal ID
BDB038455
Molecular formula
C32H32F5N7O
Molecular weight
625.646000
Exact mass
625.258850
XLogP
6.6322
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
XOOKBOJGOZBISR-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC(F)(F)C(C)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747463 (preferred) 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747463 (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:BDBM747463 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747463 Open - 10.7270/Q279498Q
PubChem CID165411604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC(F)(F)C(C)C4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038455/BDB038455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038455/BDB038455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038455/BDB038455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038455/BDB038455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038455/BDB038455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747463 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1