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BDBM710699

E3L035408
Internal ID: BDB035408
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035408/BDB035408.sdf
Basic Properties
Compound ID
E3L035408
Internal ID
BDB035408
Molecular formula
C32H36F5N7O
Molecular weight
629.678000
Exact mass
629.290150
XLogP
6.3471
TPSA
87.9700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
Kd unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
GBRPACVUTURRQM-GGCACFJLSA-N
SMILES
Cn1cnnc1[C@]1(c2cc(NC3CC(F)(F)C3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](C)C1
Aliases
BDBM710699 (preferred) BDBM710699 (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:BDBM710699 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 BDBM710699 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cc(NC3CC(F)(F)C3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035408/BDB035408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035408/BDB035408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035408/BDB035408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035408/BDB035408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035408/BDB035408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710699 Kd 2.2 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710699 IC50 14 nM High DOI: 10.7270/Q2G44VSH 1