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BDBM710829

E3L035537
Internal ID: BDB035537
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035537/BDB035537.sdf
Basic Properties
Compound ID
E3L035537
Internal ID
BDB035537
Molecular formula
C32H35F3N8O2
Molecular weight
620.680000
Exact mass
620.283507
XLogP
4.8436
TPSA
120.9900
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
Kd unknown 0.95000000 nM
2 activity record(s) imported
InChIKey
LVUXAWRXYVQYCL-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cc(NCCC#N)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(COC2)C1
Aliases
BDBM710829 (preferred) BDBM710829 (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:BDBM710829 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710829 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cc(NCCC#N)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(COC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035537/BDB035537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035537/BDB035537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035537/BDB035537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035537/BDB035537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035537/BDB035537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710829 Kd 0.95 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710829 IC50 11 nM High DOI: 10.7270/Q2G44VSH 1