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BDBM50627124

E3L063799
Internal ID: BDB063799
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063799/BDB063799.sdf
Basic Properties
Compound ID
E3L063799
Internal ID
BDB063799
Molecular formula
C30H35F3N6O2
Molecular weight
568.644000
Exact mass
568.277359
XLogP
5.5362
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.60000000 nM
2 activity record(s) imported
InChIKey
UKFKDADMCDDXJG-HGBJFFEJSA-N
SMILES
CCOc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM50627124 (preferred) BDBM50627124 (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:BDBM50627124 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627124 Open - 10.1021/acsmedchemlett.3c00247; 10.7270/Q2G44VSH PMID: 37465298
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063799/BDB063799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063799/BDB063799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063799/BDB063799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063799/BDB063799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063799/BDB063799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627124 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.3c00247
PMID: 37465298 		1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627124 IC50 3.6 nM Very high DOI: 10.7270/Q2G44VSH 1