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BDBM747353

E3L038345
Internal ID: BDB038345
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038345/BDB038345.sdf
Basic Properties
Compound ID
E3L038345
Internal ID
BDB038345
Molecular formula
C26H28F3N9O2
Molecular weight
555.565000
Exact mass
555.231806
XLogP
2.9705
TPSA
126.0200
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
HTLDHNJZQIFAHZ-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCCO)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747353 (preferred) 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(2-hydroxyethylamino)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747353 (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:BDBM747353 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747353 Open - 10.7270/Q279498Q
PubChem CID165411296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCCO)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038345/BDB038345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038345/BDB038345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038345/BDB038345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038345/BDB038345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038345/BDB038345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747353 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1