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BDBM50646104

E3L065027
Internal ID: BDB065027
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065027/BDB065027.sdf
Basic Properties
Compound ID
E3L065027
Internal ID
BDB065027
Molecular formula
C28H34F3N5O2
Molecular weight
529.607000
Exact mass
529.266460
XLogP
4.4918
TPSA
62.8500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
XMTBDAFJNXLGDP-RWYJCYHVSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(C(=O)N(C)C)C[C@@H](C)C5)c4)c(=O)n3c2)C1
Aliases
BDBM50646104 (preferred) BDBM50646104 (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:BDBM50646104 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646104 Open - 10.7270/Q2VQ37CK PMID: 39132828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(C(=O)N(C)C)C[C@@H](C)C5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065027/BDB065027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065027/BDB065027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065027/BDB065027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065027/BDB065027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065027/BDB065027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646104 IC50 2100 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1