< Back to small molecule database

BDBM710726

E3L035435
Internal ID: BDB035435
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035435/BDB035435.sdf
Basic Properties
Compound ID
E3L035435
Internal ID
BDB035435
Molecular formula
C30H35F3N6O3
Molecular weight
584.643000
Exact mass
584.272274
XLogP
4.9151
TPSA
94.4000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 6.40000000 nM
1 activity record(s) imported
InChIKey
JPWGQCPSIKGASG-VTNQZFKNSA-N
SMILES
CCOc1cc([C@]2(c3nncn3C)C[C@@H](OC)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM710726 (preferred) BDBM710726 (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:BDBM710726 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710726 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc([C@]2(c3nncn3C)C[C@@H](OC)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035435/BDB035435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035435/BDB035435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035435/BDB035435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035435/BDB035435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035435/BDB035435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710726 IC50 6.4 nM Very high DOI: 10.7270/Q2G44VSH 1