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BDBM710846

E3L035554
Internal ID: BDB035554
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035554/BDB035554.sdf
Basic Properties
Compound ID
E3L035554
Internal ID
BDB035554
Molecular formula
C32H39ClN6O2
Molecular weight
575.157000
Exact mass
574.282302
XLogP
4.4974
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
Kd unknown 3.70000000 nM
2 activity record(s) imported
InChIKey
DWUWREPGQDQGAG-MUUNZHRXSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc(Cl)c2c(c1)C(=O)N(c1cccc(C3(c4nncn4C)CC4(COC4)C3)c1)C2
Aliases
BDBM710846 (preferred) (S)-4-chloro-6-((2-isopropyl-4-methylpiperazin-1-yl)methyl)-2-(3-(6-(4-methyl-4H-1,2,4-triazol-3-yl)-2-oxaspiro[3.3]heptan-6-yl)phenyl)isoindolin-1-one (source_name) BDBM710846 (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:BDBM710846 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 BDBM710846 Open - 10.7270/Q2G44VSH
PubChem CID168263119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc(Cl)c2c(c1)C(=O)N(c1cccc(C3(c4nncn4C)CC4(COC4)C3)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035554/BDB035554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035554/BDB035554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035554/BDB035554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035554/BDB035554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035554/BDB035554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710846 Kd 3.7 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710846 IC50 13 nM High DOI: 10.7270/Q2G44VSH 1