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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Paroxetine, Serotonin transporter inhibitorCas#: 61869-08-7 Compound CID: 43815Formula: C19H20FNO3 Molecular Weight: 329.37IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidineSMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-NInChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1Synonyms: (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine | AB00514724 | BRL-29060 | DB00715 | (-)-tra...
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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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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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Pirenzepine, Muscarinic acetylcholine receptor M1 antagonistCas#: 28797-61-7 Compound CID: 4848Formula: C19H21N5O2 Molecular Weight: 351.4IUPAC Name: 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-oneSMILES: CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-NInChI: InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)Synonyms: Tox21_110239_1 | BRN 0628987 | ACI-91 | FT-0600051 | KBio3_002445 | NCGC00015836-03 | NCGC00015836-05 | HY-17037A | K...
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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...
