Approved Ligands
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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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Pentostatin, Adenosine deaminase inhibitorCas#: 53910-25-1 Compound CID: 439693Formula: C11H16N4O4 Molecular Weight: 268.27IUPAC Name: (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-olSMILES: C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)OInChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-NInChI: InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1Synonyms: CI-825 | Adenosine Deaminase Inhibitor, DCF - CAS 53910-25-1 | PENTOSTATIN [MART.] | Pentostatinum [INN-Latin] | (8R)...
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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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BMS-927711, Calcitonin gene-related peptide type 1 receptor antagonistCas#: 1289023-67-1 Compound CID: 51049968Formula: C28H28F2N6O3 Molecular Weight: 534.56IUPAC Name: [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylateSMILES: C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-NInChI: InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1Synonyms: F0722-0740 | SCHEMBL80799 | W-107611 | C28H28F2N6O3 | SCHEMBL1670580 | DTXSID70156003 | EX-A1922 | EN300-18167173 | B...
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Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;ICas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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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: ibudilast|50847-11-5|Ketas|KC-404|MN-166|Ibudilastum|Ke Tas|Ibudilastum [Latin]|AV-411|Ibudilast [INN:JAN]|Eyevinal|K...
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Pentostatin, Adenosine deaminase inhibitorCas#: 53910-25-1 Compound CID: 439693Formula: C11H16N4O4 Molecular Weight: 268.27IUPAC Name: (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-olSMILES: C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)OInChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-NInChI: InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1Synonyms: pentostatin|Deoxycoformycin|Nipent|2'-Deoxycoformycin|53910-25-1|CO-Vidarabine|Covidarabine|PD-ADI|Pentostatina|Pento...
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SunitinibCas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...