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BDBM747377

E3L038369
Internal ID: BDB038369
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038369/BDB038369.sdf
Basic Properties
Compound ID
E3L038369
Internal ID
BDB038369
Molecular formula
C23H16F3N5O
Molecular weight
435.409000
Exact mass
435.130695
XLogP
4.7233
TPSA
63.9100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
ITCYLLFQAXNUQC-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cnccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747377 (preferred) 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747377 (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:BDBM747377 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747377 Open - 10.7270/Q279498Q
PubChem CID165411647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cnccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038369/BDB038369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038369/BDB038369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038369/BDB038369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038369/BDB038369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038369/BDB038369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747377 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1