< Back to small molecule database

BDBM710841

E3L035549
Internal ID: BDB035549
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035549/BDB035549.sdf
Basic Properties
Compound ID
E3L035549
Internal ID
BDB035549
Molecular formula
C33H37F3N6O2
Molecular weight
606.693000
Exact mass
606.293009
XLogP
4.8072
TPSA
75.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
AIOZKRSZSKUXNC-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(CN(C3COC3)C2)C1
Aliases
BDBM710841 (preferred) BDBM710841 (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:BDBM710841 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710841 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(CN(C3COC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035549/BDB035549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035549/BDB035549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035549/BDB035549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035549/BDB035549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035549/BDB035549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710841 IC50 15000 nM Low DOI: 10.7270/Q2G44VSH 1