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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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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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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Dasatinib, Bcr/Abl fusion proteinCas#: 302962-49-8 Compound CID: 3062316Formula: C22H26ClN7O2S Molecular Weight: 488.01IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-NInChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)Synonyms: BMS 354825 | AR-270/43507994 | Dasatinib (JAN/INN) | HMS3744C11 | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHY...
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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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Esmolol, Antagonist of β 1-adrenoceptorCas#: 81147-92-4 Compound CID: 59768Formula: C16H25NO4 Molecular Weight: 295.37IUPAC Name: methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoateSMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)OInChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-NInChI: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3Synonyms: AB00698516_10 | AB00698516-09 | Methyl 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionate | ESMOLOL [MI] | B...
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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...
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Ponatinib (AP24534), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of cyclin dependent kinase 19;Inhibitor of cyclin dependent kinase 8;Inhibitor of receptor interacting serine/threonine kinase 1;Inhibitor of receptor interacting serine/threonine kCas#: 943319-70-8 Compound CID: 24826799Formula: C29H27F3N6O Molecular Weight: 532.57IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-NInChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)Synonyms: 4340891KFS | BDBM50322535 | Dithioglycerol (VAN) | 3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-n-{4-[(4-meth...
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Ibrutinib (PCI-32765), Tyrosine-protein kinase BTK inhibitorCas#: 936563-96-1 Compound CID: 24821094Formula: C25H24N6O2 Molecular Weight: 440.5IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NInChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1Synonyms: PCI32765 | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one | 1...
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Salmeterol, Agonist of β 2-adrenoceptorCas#: 89365-50-4 Compound CID: 5152Formula: C25H37NO4 Molecular Weight: 415.57IUPAC Name: 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenolSMILES: C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)OInChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-NInChI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2Synonyms: (rs)-salmeterol | 1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- | AB00513972-07...
