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BDBM711152

E3L035854
Internal ID: BDB035854
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035854/BDB035854.sdf
Basic Properties
Compound ID
E3L035854
Internal ID
BDB035854
Molecular formula
C27H30F3N5O2
Molecular weight
513.564000
Exact mass
513.235160
XLogP
4.5888
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
AIEXZXMQDAIFBL-AEEMYVKYSA-N
SMILES
CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(c4nncn4C)C[C@H](OC)C3)c1)C2=O
Aliases
BDBM711152 (preferred) BDBM711152 (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:BDBM711152 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 BDBM711152 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(c4nncn4C)C[C@H](OC)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035854/BDB035854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035854/BDB035854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035854/BDB035854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035854/BDB035854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035854/BDB035854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711152 Kd 5 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711152 IC50 12 nM High DOI: 10.7270/Q2G44VSH 1