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BDBM710881

E3L035589
Internal ID: BDB035589
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035589/BDB035589.sdf
Basic Properties
Compound ID
E3L035589
Internal ID
BDB035589
Molecular formula
C30H35F3N6O2
Molecular weight
568.644000
Exact mass
568.277359
XLogP
5.1631
TPSA
84.3100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
HXLADLNGYXZCMU-FXBOJIBUSA-N
SMILES
CNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@H](OC)C2)c1
Aliases
BDBM710881 (preferred) BDBM710881 (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:BDBM710881 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 BDBM710881 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@H](OC)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035589/BDB035589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035589/BDB035589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035589/BDB035589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035589/BDB035589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035589/BDB035589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710881 Kd 1 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710881 IC50 13 nM High DOI: 10.7270/Q2G44VSH 1