< Back to small molecule database

BDBM747756

E3L038748
Internal ID: BDB038748
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038748/BDB038748.sdf
Basic Properties
Compound ID
E3L038748
Internal ID
BDB038748
Molecular formula
C35H36N8O3
Molecular weight
616.726000
Exact mass
616.291037
XLogP
3.9902
TPSA
120.4800
HBA / HBD
8 / 0
Rotatable bonds
10
Heavy atoms / rings
46 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
LNYWDKUHSNVQCT-UHFFFAOYSA-N
SMILES
CN(C)C(=O)CN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC1COC1
Aliases
BDBM747756 (preferred) BDBM747756 (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:BDBM747756 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747756 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038748/BDB038748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038748/BDB038748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038748/BDB038748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038748/BDB038748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038748/BDB038748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747756 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1