Approved Ligands
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PF-04971729, Sodium/glucose cotransporter 2 inhibitorCas#: 1210344-57-2 Compound CID: 44814423Formula: C22H25ClO7 Molecular Weight: 436.88IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triolSMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)ClInChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-NInChI: InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1Synonyms: (1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol | ER...
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Ibudilast, Phosphodiesterase 5A inhibitorCas#: 50847-11-5 Compound CID: 3671Formula: C14H18N2O Molecular Weight: 230.31IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-oneSMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)CInChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-NInChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3Synonyms: FT-0654591 | I 0157 | IBUDILAST [INN] | Ibudilastum | L003042 | SB19092 | UNII-M0TTH61XC5 | DTXSID7049007 | ibudilast...
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Ipragliflozin, Sodium/glucose cotransporter 2 inhibitorCas#: 761423-87-4 Compound CID: 10453870Formula: C21H21FO5S Molecular Weight: 404.45IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)FInChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-NInChI: InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1Synonyms: (1S)-1,5-Anhydro-1-c-[3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl]-D-glucitol | MS-26796 | (2S,3R,4R,5S,6R)-2-{3-...
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Dapagliflozin, Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2Cas#: 461432-26-8 Compound CID: 9887712Formula: C21H25ClO6 Molecular Weight: 408.87IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)ClInChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-NInChI: InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1Synonyms: BDBM50448923 | EN300-7407160 | (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-py...
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Apremilast, Phosphodiesterase 4 inhibitorCas#: 608141-41-9 Compound CID: 11561674Formula: C22H24N2O7S Molecular Weight: 460.5IUPAC Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamideSMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OCInChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-NInChI: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1Synonyms: CC-10004 | Apremilast [USAN] | Apremilast- Bio-X | HSDB 8221 | Propylenthioharnstoff [German] | APREMILAST [INN] | AP...
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LX-4211, Sodium/glucose cotransporter 2 inhibitorCas#: 1018899-04-1 Compound CID: 24831714Formula: C21H25ClO5S Molecular Weight: 424.94IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triolSMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)O)O)O)ClInChIKey: QKDRXGFQVGOQKS-CRSSMBPESA-NInChI: InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1Synonyms: A852129 | Sotagliflozin (LX4211) | Sotagliflozin (LX-4211) | 1018899-04-1 | Tox21_501139 | UNII-6B4ZBS263Y | (2S,3R,4...
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Empagliflozin (BI 10773), Sodium/glucose cotransporter 2 inhibitorCas#: 864070-44-0 Compound CID: 11949646Formula: C23H27ClO7 Molecular Weight: 450.91IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)ClInChIKey: OBWASQILIWPZMG-QZMOQZSNSA-NInChI: InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1Synonyms: Empagliflozinum | GTPL4754 | NSC71966 | A852380 | s8022 | C23H27ClO7 | DTXSID601026093 | Empagliflozin [USAN:INN] | S...
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alpha-methyl-L-tyrosine, Tyrosine 3-hydroxylase inhibitorCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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Tofogliflozin, Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2Cas#: 903565-83-3 Compound CID: 46908929Formula: C22H26O6 Molecular Weight: 386.444IUPAC Name: (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triolSMILES: CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2InChIKey: VWVKUNOPTJGDOB-BDHVOXNPSA-NInChI: InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1Synonyms: DTXSID90238097 | R-7201 | GTPL9395 | RO4998452 | RO-4998452 | AC-31468 | C6H18N3OP | NCGC00485920-01 | CSG 452 | debe...
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α-Methyl-L-tyrosineCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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Bexgliflozin (EGT1442), Sodium/glucose cotransporter 2 inhibitorCas#: 1118567-05-7 Compound CID: 25195624Formula: C24H29ClO7 Molecular Weight: 464.94IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)ClInChIKey: BTCRKOKVYTVOLU-SJSRKZJXSA-NInChI: InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1Synonyms: BDBM50349249 | D10865 | Bexagliflozin | (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phen...
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CH5424802, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine kinaseCas#: 1256580-46-7 Compound CID: 49806720Formula: C30H34N4O2 Molecular Weight: 482.62IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrileSMILES: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)CInChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-NInChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3Synonyms: Alectinib|1256580-46-7|CH5424802|AF-802|CH 5424802|AF802|RO5424802|UNII-LIJ4CT1Z3Y|Alectinib (CH5424802)|LIJ4CT1Z3Y|C...
