< Back to small molecule database

BDBM710705

E3L035414
Internal ID: BDB035414
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035414/BDB035414.sdf
Basic Properties
Compound ID
E3L035414
Internal ID
BDB035414
Molecular formula
C33H39F3N6O2
Molecular weight
608.709000
Exact mass
608.308659
XLogP
6.4589
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 6.70000000 nM
1 activity record(s) imported
InChIKey
BNHYZCBZOBOXAW-BSUAPWOYSA-N
SMILES
Cn1cnnc1[C@]1(c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@@H](C)C1
Aliases
BDBM710705 (preferred) BDBM710705 (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:BDBM710705 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710705 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035414/BDB035414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035414/BDB035414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035414/BDB035414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035414/BDB035414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035414/BDB035414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710705 IC50 6.7 nM Very high DOI: 10.7270/Q2G44VSH 1