MS31   Click here for help

GtoPdb Ligand ID: 13300

Synonyms: compound 3 [PMID: 31260300] | MS-31
PDB Ligand
Compound class: Synthetic organic
Comment: MS31 is a spindlin 1 inhibitor [1]. It binds tudor domain II of spindlin 1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 73.74
Molecular weight 341.45
XLogP -0.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=C(C=C(C=C1CN)CN)OCCCN2CC3=C(C=CC=C3)C2
Isomeric SMILES COC1=C(CN)C=C(CN)C=C1OCCCN2CC3=C(C2)C=CC=C3
InChI InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
InChI Key XQQZNYFJATXWON-UHFFFAOYSA-N
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
spindlin 1 Hs Inhibitor Binding 7.0 pKd -
pKd 7.0 (Kd 9.1x10-8 M)
Description: Binding affinity determined by ITC assay
spindlin 1 Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 7.7x10-8 M) [1]
Description: Inhibitor potency determined by AlphaLISA