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BDBM710862

E3L035570
Internal ID: BDB035570
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035570/BDB035570.sdf
Basic Properties
Compound ID
E3L035570
Internal ID
BDB035570
Molecular formula
C33H39F3N6O2
Molecular weight
608.709000
Exact mass
608.308659
XLogP
6.1078
TPSA
84.3100
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
KWEMJZWHNJCGCV-UWIRTIHQSA-N
SMILES
C=C[C@H](C)Nc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc([C@]2(c3nncn3C)C[C@H](OC)C2)c1
Aliases
BDBM710862 (preferred) BDBM710862 (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:BDBM710862 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 BDBM710862 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@H](C)Nc1cc(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/BDB035570/BDB035570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035570/BDB035570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035570/BDB035570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035570/BDB035570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035570/BDB035570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710862 Kd 2.7 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710862 IC50 13 nM High DOI: 10.7270/Q2G44VSH 1