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BDBM747365

E3L038357
Internal ID: BDB038357
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038357/BDB038357.sdf
Basic Properties
Compound ID
E3L038357
Internal ID
BDB038357
Molecular formula
C25H18F3N5O2
Molecular weight
477.446000
Exact mass
477.141259
XLogP
4.4272
TPSA
94.1100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
TWHVNRVTQOADBQ-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(C(N)=O)ccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747365 (preferred) 3-(4-methyl-1,2,4-triazol-3-yl)-4-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]benzamide (source_name) BDBM747365 (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:BDBM747365 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747365 Open - 10.7270/Q279498Q
PubChem CID165410794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C(N)=O)ccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038357/BDB038357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038357/BDB038357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038357/BDB038357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038357/BDB038357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038357/BDB038357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747365 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1