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BDBM710877

E3L035585
Internal ID: BDB035585
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035585/BDB035585.sdf
Basic Properties
Compound ID
E3L035585
Internal ID
BDB035585
Molecular formula
C31H36F3N5O2
Molecular weight
567.656000
Exact mass
567.282110
XLogP
5.6838
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
MFIFUEVAYDVUNR-IKFUVLSHSA-N
SMILES
CCc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@@H](OC)C2)c1
Aliases
BDBM710877 (preferred) BDBM710877 (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:BDBM710877 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 BDBM710877 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(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/BDB035585/BDB035585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035585/BDB035585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035585/BDB035585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035585/BDB035585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035585/BDB035585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710877 Kd 36 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710877 IC50 78 nM High DOI: 10.7270/Q2G44VSH 1