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BDBM747378

E3L038370
Internal ID: BDB038370
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038370/BDB038370.sdf
Basic Properties
Compound ID
E3L038370
Internal ID
BDB038370
Molecular formula
C22H19F3N8O
Molecular weight
468.443000
Exact mass
468.163392
XLogP
2.9155
TPSA
107.7500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
AWJLGSIKTWVYHI-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cnn(C)c1-c1cc(CN)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747378 (preferred) 2-[6-(aminomethyl)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747378 (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:BDBM747378 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747378 Open - 10.7270/Q279498Q
PubChem CID165410777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cnn(C)c1-c1cc(CN)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038370/BDB038370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038370/BDB038370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038370/BDB038370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038370/BDB038370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038370/BDB038370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747378 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1