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BDBM710870

E3L035578
Internal ID: BDB035578
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035578/BDB035578.sdf
Basic Properties
Compound ID
E3L035578
Internal ID
BDB035578
Molecular formula
C33H38F3N7O2
Molecular weight
621.708000
Exact mass
621.303908
XLogP
5.8355
TPSA
108.1000
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
WHOHIBXOMRSQNS-SQVASEQXSA-N
SMILES
CO[C@H]1C[C@@](c2cc(N[C@H](C)CC#N)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710870 (preferred) BDBM710870 (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:BDBM710870 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 BDBM710870 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@@](c2cc(N[C@H](C)CC#N)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035578/BDB035578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035578/BDB035578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035578/BDB035578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035578/BDB035578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035578/BDB035578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710870 Kd 1.9 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710870 IC50 16 nM High DOI: 10.7270/Q2G44VSH 1