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BDBM747337

E3L038329
Internal ID: BDB038329
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038329/BDB038329.sdf
Basic Properties
Compound ID
E3L038329
Internal ID
BDB038329
Molecular formula
C27H21F3N6O
Molecular weight
502.500000
Exact mass
502.172894
XLogP
5.6979
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
PIHAIWOECWWHRS-UHFFFAOYSA-N
SMILES
CCn1ccc2c(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)nc21
Aliases
BDBM747337 (preferred) 2-[1-ethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-b]pyridin-6-yl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747337 (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:BDBM747337 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747337 Open - 10.7270/Q279498Q
PubChem CID165410814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1ccc2c(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038329/BDB038329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038329/BDB038329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038329/BDB038329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038329/BDB038329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038329/BDB038329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747337 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1