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BDBM710842

E3L035550
Internal ID: BDB035550
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035550/BDB035550.sdf
Basic Properties
Compound ID
E3L035550
Internal ID
BDB035550
Molecular formula
C30H34F3N5O3
Molecular weight
569.628000
Exact mass
569.261375
XLogP
5.1300
TPSA
81.5100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
ZGNQSVGROPGZJH-JGCHJSNTSA-N
SMILES
COc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@@H](OC)C2)c1
Aliases
BDBM710842 (preferred) BDBM710842 (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:BDBM710842 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 BDBM710842 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@@H](OC)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035550/BDB035550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035550/BDB035550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035550/BDB035550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035550/BDB035550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035550/BDB035550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710842 Kd 8 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710842 IC50 24 nM High DOI: 10.7270/Q2G44VSH 1