< Back to small molecule database

BDBM710673

E3L035382
Internal ID: BDB035382
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035382/BDB035382.sdf
Basic Properties
Compound ID
E3L035382
Internal ID
BDB035382
Molecular formula
C29H32F3N5O2
Molecular weight
539.602000
Exact mass
539.250810
XLogP
5.1214
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 2.60000000 nM
2 activity record(s) imported
InChIKey
GXSZEJJGRAAVEG-BFZJZIARSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710673 (preferred) BDBM710673 (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:BDBM710673 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 BDBM710673 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035382/BDB035382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035382/BDB035382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035382/BDB035382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035382/BDB035382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035382/BDB035382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710673 Kd 2.6 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710673 IC50 10 nM Very high DOI: 10.7270/Q2G44VSH 1