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BDBM695999

E3L034614
Internal ID: BDB034614
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034614/BDB034614.sdf
Basic Properties
Compound ID
E3L034614
Internal ID
BDB034614
Molecular formula
C29H33F3N6O2
Molecular weight
554.617000
Exact mass
554.261709
XLogP
4.5317
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
AYCOKUHCRMIOJQ-DEOSSOPVSA-N
SMILES
Cn1cnnc1[C@H](F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(CO)C4)cc(C4CC4)n3)c2)CC(F)(F)C1
Aliases
BDBM695999 (preferred) BDBM695999 (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:BDBM695999 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695999 Open - 10.7270/Q2377F6P
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(CO)C4)cc(C4CC4)n3)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034614/BDB034614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034614/BDB034614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034614/BDB034614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034614/BDB034614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034614/BDB034614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695999 IC50 34 nM High DOI: 10.7270/Q2377F6P 1