Approved Ligands
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Pindolol, Beta-1 adrenergic receptor partial agonistCas#: 13523-86-9 Compound CID: 4828Formula: C14H20N2O2 Molecular Weight: 248.32IUPAC Name: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-olSMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)OInChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-NInChI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3Synonyms: MLS002548891 | Spectrum_001109 | PINDOLOL [EP MONOGRAPH] | SMR000059120 | (rs)-pindolol | 1-(Indol-4-yloxy)-3-(isopro...
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Olodaterol, Agonist of β 2-adrenoceptorCas#: 868049-49-4 Compound CID: 11504295Formula: C21H26N2O5 Molecular Weight: 386.44IUPAC Name: 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-oneSMILES: CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)OInChIKey: COUYJEVMBVSIHV-SFHVURJKSA-NInChI: InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1Synonyms: BI 1744 | AC-29048 | 6-hydroxy-8-(1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-...
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Safinamide, Monoamine oxidase B inhibitorCas#: 133865-89-1 Compound CID: 131682Formula: C17H19FN2O2 Molecular Weight: 302.34IUPAC Name: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamideSMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)FInChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-NInChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1Synonyms: DTXCID701436700 | CHEBI:134718 | D10158 | (S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide | BDBM50078694 | Q22115...
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Rasagiline, Inhibitor of Monoamine oxidase BCas#: 136236-51-6 Compound CID: 3052776Formula: C12H13N Molecular Weight: 171.24IUPAC Name: (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amineSMILES: C#CCNC1CCC2=CC=CC=C12InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-NInChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1Synonyms: TVP1012 | (R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine | (R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine | Azilect | TV-...
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Pioglitazone, Agonist of Peroxisome proliferator-activated receptor-γ;Channel blocker of TRPM3Cas#: 111025-46-8 Compound CID: 4829Formula: C19H20N2O3S Molecular Weight: 356.44IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dioneSMILES: CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-NInChI: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)Synonyms: HMS2089H14 | HY-13956 | KBio2_004671 | PIOGLITAZONE [VANDF] | DTXCID1017129 | 5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)ph...
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Betaxolol, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptorCas#: 63659-18-7 Compound CID: 2369Formula: C18H29NO3 Molecular Weight: 307.43IUPAC Name: 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-olSMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)OInChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-NInChI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3Synonyms: 1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol | NCGC00015159-04 | C75987 | D07526 | NC...
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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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Nadolol, Beta-2 adrenergic receptor antagonistCas#: 42200-33-9 Compound CID: 39147Formula: C17H27NO4 Molecular Weight: 309.4IUPAC Name: (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diolSMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)OInChIKey: VWPOSFSPZNDTMJ-UCWKZMIHSA-NInChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1Synonyms: EN300-50860 | Prestwick1_000818 | HMS2233E12 | KBio3_002652 | C07AA12 | DivK1c_000427 | Spectrum2_001546 | DTXSID3023...
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Labetalol, Antagonist of α 1D-adrenoceptor;Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptorCas#: 36894-69-6 Compound CID: 3869Formula: C19H24N2O3 Molecular Weight: 328.41IUPAC Name: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamideSMILES: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)OInChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-NInChI: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)Synonyms: LABETALOL [VANDF] | NINDS_000474 | BRD-A07440155-003-05-6 | DS-4652 | KBio3_002642 | Labetolol | NCGC00015595-12 | NC...
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Vilanterol, Agonist of β 2-adrenoceptorCas#: 503068-34-6 Compound CID: 10184665Formula: C24H33Cl2NO5 Molecular Weight: 486.43IUPAC Name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenolSMILES: C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)ClInChIKey: DAFYYTQWSAWIGS-DEOSSOPVSA-NInChI: InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1Synonyms: YAA35107 | AKOS032950047 | GW 642444X | Vilanterol (USAN) | VILANTEROL [WHO-DD] | AMY6916 | GW642444 | 028LZY775B | N...
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Indacaterol, Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptorCas#: 312753-06-3 Compound CID: 6918554Formula: C24H28N2O3 Molecular Weight: 392.49IUPAC Name: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-oneSMILES: CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CCInChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-NInChI: InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1Synonyms: 4-imidazole carboxaldehyde | BCP29431 | J-521526 | Onbrez | Q425654 | (R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-y...
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Atenolol, Beta-1 adrenergic receptor antagonistCas#: 29122-68-7 Compound CID: 2249Formula: C14H22N2O3 Molecular Weight: 266.34IUPAC Name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamideSMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)OInChIKey: METKIMKYRPQLGS-UHFFFAOYSA-NInChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)Synonyms: (r,s)-atenolol | 2-[4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl]acetamide | Atenol Stada | Atereal | Novaten | Serten...
