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BDBM710830

E3L035538
Internal ID: BDB035538
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035538/BDB035538.sdf
Basic Properties
Compound ID
E3L035538
Internal ID
BDB035538
Molecular formula
C34H40F3N7O2
Molecular weight
635.735000
Exact mass
635.319558
XLogP
5.8725
TPSA
97.2000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 8
Activity summary
Kd unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
NESWXWLBMJYMDN-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cc(NC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(COC2)C1
Aliases
BDBM710830 (preferred) BDBM710830 (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:BDBM710830 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 BDBM710830 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cc(NC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(COC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035538/BDB035538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035538/BDB035538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035538/BDB035538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035538/BDB035538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035538/BDB035538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710830 Kd 4.7 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710830 IC50 16 nM High DOI: 10.7270/Q2G44VSH 1