< Back to small molecule database

BDBM747370

E3L038362
Internal ID: BDB038362
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038362/BDB038362.sdf
Basic Properties
Compound ID
E3L038362
Internal ID
BDB038362
Molecular formula
C25H17F3N6O
Molecular weight
474.446000
Exact mass
474.141594
XLogP
5.2046
TPSA
79.7000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
GDMIJHBMDIGTAZ-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)nc2[nH]ccc12
Aliases
BDBM747370 (preferred) 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747370 (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:BDBM747370 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747370 Open - 10.7270/Q279498Q
PubChem CID165411166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)nc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038362/BDB038362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038362/BDB038362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038362/BDB038362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038362/BDB038362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038362/BDB038362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747370 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1