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BDBM695993

E3L034608
Internal ID: BDB034608
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034608/BDB034608.sdf
Basic Properties
Compound ID
E3L034608
Internal ID
BDB034608
Molecular formula
C18H16F4N6O2
Molecular weight
424.358000
Exact mass
424.127087
XLogP
2.7881
TPSA
97.7200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
LLTXLHCDOFVYSE-UHFFFAOYSA-N
SMILES
Cn1cnnc1C(F)C1(c2cccc(NC(=O)c3nc(C(F)(F)F)c[nH]3)c2)COC1
Aliases
BDBM695993 (preferred) N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide (source_name) BDBM695993 (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:BDBM695993 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695993 Open - 10.7270/Q2377F6P
PubChem CID164869471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C(F)C1(c2cccc(NC(=O)c3nc(C(F)(F)F)c[nH]3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034608/BDB034608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034608/BDB034608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034608/BDB034608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034608/BDB034608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034608/BDB034608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695993 IC50 3700 nM Low DOI: 10.7270/Q2377F6P 1