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BDBM695977

E3L034592
Internal ID: BDB034592
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034592/BDB034592.sdf
Basic Properties
Compound ID
E3L034592
Internal ID
BDB034592
Molecular formula
C25H28F3N7O
Molecular weight
499.541000
Exact mass
499.230743
XLogP
4.1741
TPSA
88.8300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
USTUDQXLAUNNGQ-NLFFAJNJSA-N
SMILES
Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(NC(=O)c2cc(CN3CC(C)(F)C3)nc(C3CC3)n2)c1
Aliases
BDBM695977 (preferred) BDBM695977 (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:BDBM695977 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695977 Open - 10.7270/Q2377F6P
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(NC(=O)c2cc(CN3CC(C)(F)C3)nc(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034592/BDB034592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034592/BDB034592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034592/BDB034592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034592/BDB034592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034592/BDB034592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695977 IC50 420 nM Moderate DOI: 10.7270/Q2377F6P 1