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BDBM50646105

E3L065028
Internal ID: BDB065028
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065028/BDB065028.sdf
Basic Properties
Compound ID
E3L065028
Internal ID
BDB065028
Molecular formula
C27H32F3N5O2
Molecular weight
515.580000
Exact mass
515.250810
XLogP
4.1496
TPSA
71.6400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
YRMLHYLVPLNXCV-QSAFDGGLSA-N
SMILES
CNC(=O)[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C[C@H](C)C1
Aliases
BDBM50646105 (preferred) BDBM50646105 (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:BDBM50646105 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646105 Open - 10.7270/Q2VQ37CK PMID: 39132828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065028/BDB065028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065028/BDB065028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065028/BDB065028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065028/BDB065028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065028/BDB065028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646105 IC50 6500 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1