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BDBM747561

E3L038553
Internal ID: BDB038553
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038553/BDB038553.sdf
Basic Properties
Compound ID
E3L038553
Internal ID
BDB038553
Molecular formula
C21H21F3N2O2
Molecular weight
390.405000
Exact mass
390.155513
XLogP
3.8704
TPSA
52.5700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
ZLWFILZADNQQQN-UHFFFAOYSA-N
SMILES
O=C1c2cc(CNCC3(O)CCC3)cc(C(F)(F)F)c2CN1c1ccccc1
Aliases
BDBM747561 (preferred) 6-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747561 (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:BDBM747561 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747561 Open - 10.7270/Q279498Q
PubChem CID165411392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(CNCC3(O)CCC3)cc(C(F)(F)F)c2CN1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038553/BDB038553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038553/BDB038553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038553/BDB038553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038553/BDB038553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038553/BDB038553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747561 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1