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BDBM711110

E3L035813
Internal ID: BDB035813
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035813/BDB035813.sdf
Basic Properties
Compound ID
E3L035813
Internal ID
BDB035813
Molecular formula
C29H30F3N5O2
Molecular weight
537.586000
Exact mass
537.235160
XLogP
4.6607
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
FPQWLTANBAMLDJ-JWPALKGDSA-N
SMILES
Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CN[C@@H]4C[C@@H]5C[C@@H]5C4)cc3C(F)(F)F)C2=O)c1)C1COC1
Aliases
BDBM711110 (preferred) BDBM711110 (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:BDBM711110 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM711110 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CN[C@@H]4C[C@@H]5C[C@@H]5C4)cc3C(F)(F)F)C2=O)c1)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035813/BDB035813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035813/BDB035813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035813/BDB035813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035813/BDB035813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035813/BDB035813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711110 IC50 5.3 nM Very high DOI: 10.7270/Q2G44VSH 1