Approved Ligands
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RapamycinCas#: 53123-88-9Formula: C51H79NO13 Molecular Weight: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1Synonyms: AY 22989 | AY-22989 | CHEBI:9168 | EC 610-965-5 | HMS2089A21 | RAPA | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,...
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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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Amrinone, Inhibitor of phosphodiesterase 3A;Inhibitor of phosphodiesterase 3BCas#: 60719-84-8 Compound CID: 3698Formula: C10H9N3O Molecular Weight: 187.2IUPAC Name: 3-amino-5-pyridin-4-yl-1H-pyridin-2-oneSMILES: C1=CN=CC=C1C2=CNC(=O)C(=C2)NInChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-NInChI: InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)Synonyms: AKOS005512516 | SPBio_002879 | AMRINONE [VANDF] | GTPL7202 | KBio1_000136 | inamrinone | Tox21_112110 | 3-Amino-5-(4-...
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Anagrelide, Inhibitor of phosphodiesterase 3ACas#: 68475-42-3 Compound CID: 135409400Formula: C10H7Cl2N3O Molecular Weight: 256.09IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-oneSMILES: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-NInChI: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)Synonyms: AB01566808_01 | ANAGRELIDE [MI] | Anagrelide(13C3) | CCG-221242 | DB00261 | AB00698496-05 | ANAGRELIDE [WHO-DD] | L01...
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Dicoumarol, Inhibitor of vitamin K epoxide reductase complex subunit 1Cas#: 66-76-2 Compound CID: 54676038Formula: C19H12O6 Molecular Weight: 336.3IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-oneSMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)OInChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-NInChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2Synonyms: 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy- | Di-4-hydroxy-3,3'-methylenedicoumarin | Temparin | 3,3'-Methyle...
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Enoximone, Phosphodiesterase 3 inhibitorCas#: 77671-31-9 Compound CID: 53708Formula: C12H12N2O2S Molecular Weight: 248.3IUPAC Name: 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-oneSMILES: CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SCInChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-NInChI: InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)Synonyms: DTXSID8045147 | Enoximone, solid | SCHEMBL44049 | Enoximonum | HMS3369O01 | MDL-17,043 | MLS002172494 | NCGC00015400-...
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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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Cilostazol, Phosphodiesterase 3A inhibitorCas#: 73963-72-1 Compound CID: 2754Formula: C20H27N5O2 Molecular Weight: 369.46IUPAC Name: 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-NInChI: InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)Synonyms: 6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone | CILOSTAZOL [MART.] | REGID_for_CID_2754 |...
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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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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...
