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BDBM747667

E3L038659
Internal ID: BDB038659
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038659/BDB038659.sdf
Basic Properties
Compound ID
E3L038659
Internal ID
BDB038659
Molecular formula
C26H24FN5O4
Molecular weight
489.507000
Exact mass
489.181232
XLogP
3.7432
TPSA
102.6000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
XCJXPGRYHHAVSI-UHFFFAOYSA-N
SMILES
CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(OC)cc(CO)cc3C2=O)n1
Aliases
BDBM747667 (preferred) 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-methoxy-3H-isoindol-1-one (source_name) BDBM747667 (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:BDBM747667 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747667 Open - 10.7270/Q279498Q
PubChem CID165411603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(OC)cc(CO)cc3C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038659/BDB038659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038659/BDB038659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038659/BDB038659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038659/BDB038659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038659/BDB038659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747667 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1