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BDBM747503

E3L038495
Internal ID: BDB038495
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038495/BDB038495.sdf
Basic Properties
Compound ID
E3L038495
Internal ID
BDB038495
Molecular formula
C28H22F3N5O3
Molecular weight
533.510000
Exact mass
533.167474
XLogP
4.9279
TPSA
90.2100
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
XSXDBBDKVKBGFG-UHFFFAOYSA-N
SMILES
COC(=O)C1(c2cc(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)CC1
Aliases
BDBM747503 (preferred) methyl 1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropane-1-carboxylate (source_name) BDBM747503 (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:BDBM747503 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747503 Open - 10.7270/Q279498Q
PubChem CID165411204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1(c2cc(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038495/BDB038495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038495/BDB038495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038495/BDB038495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038495/BDB038495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038495/BDB038495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747503 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1