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BDBM50595876

E3L062256
Internal ID: BDB062256
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB062256/BDB062256.sdf
Basic Properties
Compound ID
E3L062256
Internal ID
BDB062256
Molecular formula
C22H23F6N7O4
Molecular weight
563.459000
Exact mass
563.171572
XLogP
2.0791
TPSA
132.5500
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
BAYLVRHCVANSLN-VPHXOMNUSA-N
SMILES
C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
Aliases
BDBM50595876 (preferred) BDBM50595876 (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:BDBM50595876 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595876 Open - 10.7270/Q2GM8CXV PMID: 38227216
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062256/BDB062256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062256/BDB062256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062256/BDB062256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062256/BDB062256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062256/BDB062256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50595876 IC50 31 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50595876 IC50 27 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1