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Cbl-b-IN-11

E3L062036
Internal ID: BDB062036
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB062036/BDB062036.sdf
Basic Properties
Compound ID
E3L062036
Internal ID
BDB062036
Molecular formula
C31H35F5N6O
Molecular weight
602.652000
Exact mass
602.279251
XLogP
6.3679
TPSA
75.0800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 6.40000000 nM
2 activity record(s) imported
InChIKey
KBKIADQDXADPGR-UHFFFAOYSA-N
SMILES
CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CC(F)(F)C2)c1
Aliases
BDBM50593287 (preferred) Cbl-b-IN-11 (source_name) BDBM50593287 (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:BDBM50593287 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593287 Open - 10.7270/Q22N572G; 10.7270/Q2VD73GP PMID: 36267136
PubChem CID164869105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CC(F)(F)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062036/BDB062036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062036/BDB062036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062036/BDB062036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062036/BDB062036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062036/BDB062036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593287 IC50 6.4 nM Very high DOI: 10.7270/Q2VD73GP
PMID: 36267136 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50593287 IC50 6.4 nM Very high DOI: 10.7270/Q22N572G 1