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BDBM711002

E3L035709
Internal ID: BDB035709
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035709/BDB035709.sdf
Basic Properties
Compound ID
E3L035709
Internal ID
BDB035709
Molecular formula
C28H32F3N5O2
Molecular weight
527.591000
Exact mass
527.250810
XLogP
5.1351
TPSA
86.2700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 84.00000000 nM
2 activity record(s) imported
InChIKey
RGCNFAMRCLHNFW-UHORWHLBSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc([C@H](N)C(C)(C)C)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711002 (preferred) BDBM711002 (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:BDBM711002 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 BDBM711002 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc([C@H](N)C(C)(C)C)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035709/BDB035709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035709/BDB035709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035709/BDB035709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035709/BDB035709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035709/BDB035709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711002 Kd 84 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711002 IC50 92 nM High DOI: 10.7270/Q2G44VSH 1