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BDBM723398

E3L036000
Internal ID: BDB036000
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036000/BDB036000.sdf
Basic Properties
Compound ID
E3L036000
Internal ID
BDB036000
Molecular formula
C23H21F3N4O
Molecular weight
426.442000
Exact mass
426.166746
XLogP
4.8544
TPSA
51.0200
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
JIUHFVXLJHONMF-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CCCC1
Aliases
BDBM723398 (preferred) 2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM723398 (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:BDBM723398 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723398 Open - 10.7270/Q2251PQ1
PubChem CID155435387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036000/BDB036000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036000/BDB036000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036000/BDB036000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036000/BDB036000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036000/BDB036000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723398 IC50 65 nM High DOI: 10.7270/Q2251PQ1 1