< Back to small molecule database

Cbl-b-IN-9

E3L062034
Internal ID: BDB062034
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB062034/BDB062034.sdf
Basic Properties
Compound ID
E3L062034
Internal ID
BDB062034
Molecular formula
C30H33F3N6O2
Molecular weight
566.628000
Exact mass
566.261709
XLogP
4.8096
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 5.60000000 nM
2 activity record(s) imported
InChIKey
MNELVOQWIAZVEZ-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(C3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM50593285 (preferred) Cbl-b-IN-9 (source_name) BDBM50593285 (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:BDBM50593285 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593285 Open - 10.7270/Q22N572G; 10.7270/Q2VD73GP PMID: 36267136
PubChem CID167404364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(C3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062034/BDB062034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062034/BDB062034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062034/BDB062034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062034/BDB062034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062034/BDB062034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593285 IC50 5.6 nM Very high DOI: 10.7270/Q2VD73GP
PMID: 36267136 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593285 IC50 5.6 nM Very high DOI: 10.7270/Q22N572G 1