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BDBM747551

E3L038543
Internal ID: BDB038543
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038543/BDB038543.sdf
Basic Properties
Compound ID
E3L038543
Internal ID
BDB038543
Molecular formula
C31H30F3N5O2
Molecular weight
561.608000
Exact mass
561.235160
XLogP
5.9391
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
HACCOSLDCXQZHS-UHFFFAOYSA-N
SMILES
CN1CCC(OCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4ccccc4-c4nncn4C)c2)C3=O)CC1
Aliases
BDBM747551 (preferred) 6-[(1-methylpiperidin-4-yl)oxymethyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747551 (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:BDBM747551 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747551 Open - 10.7270/Q279498Q
PubChem CID165411342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4ccccc4-c4nncn4C)c2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038543/BDB038543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038543/BDB038543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038543/BDB038543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038543/BDB038543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038543/BDB038543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747551 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1