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BDBM747376

E3L038368
Internal ID: BDB038368
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038368/BDB038368.sdf
Basic Properties
Compound ID
E3L038368
Internal ID
BDB038368
Molecular formula
C25H19F3N4O2
Molecular weight
464.447000
Exact mass
464.146011
XLogP
4.8206
TPSA
71.2500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
ACMAJNYDOABSTC-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747376 (preferred) 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747376 (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:BDBM747376 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747376 Open - 10.7270/Q279498Q
PubChem CID165410947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038368/BDB038368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038368/BDB038368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038368/BDB038368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038368/BDB038368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038368/BDB038368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747376 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1