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BDBM695990

E3L034605
Internal ID: BDB034605
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034605/BDB034605.sdf
Basic Properties
Compound ID
E3L034605
Internal ID
BDB034605
Molecular formula
C18H19F3N6O
Molecular weight
392.385000
Exact mass
392.157244
XLogP
3.1659
TPSA
77.6300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
BEVZJTTYCCJRSH-LLVKDONJSA-N
SMILES
C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)cn2C)c1
Aliases
BDBM695990 (preferred) (R)-1-methyl-N-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide (source_name) BDBM695990 (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:BDBM695990 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695990 Open - 10.7270/Q2377F6P
PubChem CID164869400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)cn2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034605/BDB034605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034605/BDB034605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034605/BDB034605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034605/BDB034605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034605/BDB034605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695990 IC50 4400 nM Low DOI: 10.7270/Q2377F6P 1