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BDBM50642757

E3L064936
Internal ID: BDB064936
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064936/BDB064936.sdf
Basic Properties
Compound ID
E3L064936
Internal ID
BDB064936
Molecular formula
C28H25F6N5O2
Molecular weight
577.529000
Exact mass
577.191244
XLogP
4.8141
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 72.00000000 nM
2 activity record(s) imported
InChIKey
PLTLTIZSFDFQQX-JOCHJYFZSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM50642757 (preferred) BDBM50642757 (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:BDBM50642757 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642757 Open - 10.7270/Q22N572G; 10.7270/Q2930ZTS PMID: 38181380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064936/BDB064936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064936/BDB064936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064936/BDB064936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064936/BDB064936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064936/BDB064936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642757 IC50 72 nM High DOI: 10.7270/Q22N572G 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642757 IC50 72 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1