. 2023 Aug 15;26(9):107646. doi: 10.1016/j.isci.2023.107646

Table 1.

Compounds that were predicted to interact with TEK in the KIBA dataset

CHEMBL ID or PubChem CID	Synonym/Chemical Name	Molecular Formula	Reference
CHEMBL520144	4-Hydroxyalternariol 9-methyl ether	C₁₅H₁₂O₆	^a; Aly et al.³⁸
CHEMBL1784637	Compound 8h	C₃₀H₃₃F₃N₆O₃	^a; Thomas et al.³⁹
CHEMBL463054	Macrosporin	C₁₆H₁₂O₅	^a; Debbab et al.⁴⁰
CHEMBL483526	Alternariol Monomethyl ether	C₁₅H₁₂O₅	^a; Aly et al.³⁸
CHEMBL554993	Alterporriol G/H	C₃₂H₂₆O₁₃	^a; Debbab et al.⁴⁰
CHEMBL483532	Desmethylaltenusin	C₁₄H₁₂O₆	^a; Aly et al.³⁸
CHEMBL556684	6-O-methylalaternin	C₁₆H₁₂O₆	^a; Debbab et al.⁴⁰
CHEMBL483525	Alternariol 5-O-sulfate	C₁₄H₁₀O₈S	^a; Aly et al.³⁸
CHEMBL512054	Altersolanol A	C₁₆H₁₆O₈	^a; Debbab et al.⁴⁰
CHEMBL519982	Alternariol	C₁₄H₁₀O₅	^a; Aly et al.³⁸
CHEMBL1684800	Unavailable	C₂₇H₂₄ClF₃N₆O₃	Unavailable
CHEMBL521470	Altertoxin I	C₂₀H₁₆O₆	^a; Aly et al.³⁸
CHEMBL483531	Alutenusin	C₁₅H₁₄O₆	^a; Aly et al.³⁸
CHEMBL507058	Alterlactone	C₁₅H₁₂O₆	^a; Aly et al.³⁸
CHEMBL519395	Alternarienonic acid	C₁₄H₁₄O₆	^a; Aly et al.³⁸
CHEMBL495727	AT9283	C₁₉H₂₃N₇O₂	Unavailable
CHEMBL408995	Talaroflavone	C₁₄H₁₂O₆	^a
CHEMBL453737	AMG-51	C₃₄H₃₃F₂N₅O₅	^a
CHEMBL2010872	Cep-11981	C₂₈H₂₇N₇O	^a; Hudkins et al.⁴¹
CHEMBL1967116	Kinome_478	C₂₅H₂₂N₆OS	Unavailable
CHEMBL262433	Kinome_541	C₁₉H₁₅FN₆OS	^a; Ji et al.⁴²
CHEMBL381207	Thienopyrimidine deriv. 28	C₂₁H₁₅F₄N₅OS	^a; Cao et al.⁴³
CHEMBL478629	Dorsomorphin	C₂₄H₂₅N₅O	Unavailable
CHEMBL2151321	Compound 2c	C₁₉H₂₀FN₇O	Unavailable
CHEMBL373882	2-MT-63	C₂₉H₃₀F₄N₈O₂	^a; Hodous et al.⁴⁴
CHEMBL246356	Unavailable	C₂₅H₂₀F₄N₆O₃	^a; Hodous et al.⁴⁵
90954131	Unavailable	C₂₇H₂₆F₄N₆O	^a

Indicates that the drug-TEK interaction is included in the KIBA dataset. We also conduct a literature search to find evidence on the predicted compounds.