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BDBM50644676

E3L064987
Internal ID: BDB064987
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064987/BDB064987.sdf
Basic Properties
Compound ID
E3L064987
Internal ID
BDB064987
Molecular formula
C31H33F3N6O
Molecular weight
562.640000
Exact mass
562.266794
XLogP
5.4567
TPSA
68.3200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
RRDGJMSJUBUGNE-QRRSRKGFSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CC6CC(C)(C6)C5)cn4c3=O)c2)C[C@H](C)C1
Aliases
BDBM50644676 (preferred) BDBM50644676 (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:BDBM50644676 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644676 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CC6CC(C)(C6)C5)cn4c3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064987/BDB064987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064987/BDB064987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064987/BDB064987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064987/BDB064987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064987/BDB064987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644676 IC50 20 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644676 IC50 25 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1