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BDBM710836

E3L035544
Internal ID: BDB035544
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035544/BDB035544.sdf
Basic Properties
Compound ID
E3L035544
Internal ID
BDB035544
Molecular formula
C33H37F3N8O2
Molecular weight
634.707000
Exact mass
634.299157
XLogP
5.2321
TPSA
120.9900
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 7
Activity summary
Kd unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
ZCHQPXGYEGSHHI-FQEVSTJZSA-N
SMILES
C[C@@H](CC#N)Nc1cc(C2(c3nncn3C)CC3(COC3)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM710836 (preferred) BDBM710836 (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:BDBM710836 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 BDBM710836 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CC#N)Nc1cc(C2(c3nncn3C)CC3(COC3)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035544/BDB035544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035544/BDB035544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035544/BDB035544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035544/BDB035544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035544/BDB035544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710836 Kd 1.9 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710836 IC50 13 nM High DOI: 10.7270/Q2G44VSH 1