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BDBM710928

E3L035636
Internal ID: BDB035636
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035636/BDB035636.sdf
Basic Properties
Compound ID
E3L035636
Internal ID
BDB035636
Molecular formula
C31H36F3N5O3S
Molecular weight
615.722000
Exact mass
615.249096
XLogP
5.3733
TPSA
97.1900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
LSBQIUVUFGLAJT-XMMPIXPASA-N
SMILES
Cn1cnnc1[C@H](CC1CCS(=O)(=O)CC1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM710928 (preferred) BDBM710928 (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:BDBM710928 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710928 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](CC1CCS(=O)(=O)CC1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035636/BDB035636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035636/BDB035636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035636/BDB035636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035636/BDB035636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035636/BDB035636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710928 IC50 20000 nM Low DOI: 10.7270/Q2G44VSH 1