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BDBM50644672

E3L064983
Internal ID: BDB064983
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064983/BDB064983.sdf
Basic Properties
Compound ID
E3L064983
Internal ID
BDB064983
Molecular formula
C31H33N5O
Molecular weight
491.639000
Exact mass
491.268511
XLogP
6.0084
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
VARSHIIOTLRGIA-VYFJIZOZSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(N3C(=O)c4cc(CNC5(C)CCC5)cc5cccc3c45)c2)C[C@H](C)C1
Aliases
BDBM50644672 (preferred) BDBM50644672 (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:BDBM50644672 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644672 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(N3C(=O)c4cc(CNC5(C)CCC5)cc5cccc3c45)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064983/BDB064983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064983/BDB064983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064983/BDB064983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064983/BDB064983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064983/BDB064983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644672 IC50 20 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records