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BDBM711140

E3L035842
Internal ID: BDB035842
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035842/BDB035842.sdf
Basic Properties
Compound ID
E3L035842
Internal ID
BDB035842
Molecular formula
C30H32F5N5O2
Molecular weight
589.609000
Exact mass
589.247616
XLogP
5.6142
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 3.70000000 nM
2 activity record(s) imported
InChIKey
PSNSMTYMUQXKGN-GYSAMXCPSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNCCC5CCC5(F)F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711140 (preferred) BDBM711140 (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:BDBM711140 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 BDBM711140 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(CNCCC5CCC5(F)F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035842/BDB035842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035842/BDB035842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035842/BDB035842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035842/BDB035842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035842/BDB035842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711140 Kd 3.7 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711140 IC50 16 nM High DOI: 10.7270/Q2G44VSH 1