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BDBM710723

E3L035432
Internal ID: BDB035432
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035432/BDB035432.sdf
Basic Properties
Compound ID
E3L035432
Internal ID
BDB035432
Molecular formula
C36H46F3N7O2
Molecular weight
665.805000
Exact mass
665.366508
XLogP
6.1987
TPSA
79.6200
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
48 / 7
Activity summary
Kd unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
DHNJHSZXQFFMAJ-SJMANEQPSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc([C@]3(c4nncn4C)C[C@H](C)C3)cc(OC3CCCC3)n1)C2=O
Aliases
BDBM710723 (preferred) BDBM710723 (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:BDBM710723 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 BDBM710723 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc([C@]3(c4nncn4C)C[C@H](C)C3)cc(OC3CCCC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035432/BDB035432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035432/BDB035432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035432/BDB035432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035432/BDB035432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035432/BDB035432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710723 Kd 1 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710723 IC50 22 nM High DOI: 10.7270/Q2G44VSH 1