Approved Ligands
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Romidepsin (FK228, Depsipeptide), Histone deacetylase inhibitorCas#: 128517-07-7 Compound CID: 5352062Formula: C24H36N4O6S2 Molecular Weight: 540.7IUPAC Name: (1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentoneSMILES: CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)CInChIKey: OHRURASPPZQGQM-GCCNXGTGSA-NInChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1Synonyms: Methoxiphenadrinum | Depsipeptide | DEPSIPEPTIDE [WHO-DD] | Romidepsin (FK228) | Chromadax | L-Valine,3-didehydro-2- ...
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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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Olaparib (AZD2281, Ku-0059436), PARP 1, 2 and 3 inhibitorCas#: 763113-22-0 Compound CID: 23725625Formula: C24H23FN4O3 Molecular Weight: 434.46IUPAC Name: 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-oneSMILES: C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)FInChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-NInChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)Synonyms: KU-0059436 | KU0059436 | KU-0059436 | 4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1...
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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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Vorinostat (SAHA, MK0683), Histone deacetylase 2 inhibitorCas#: 149647-78-9 Compound CID: 5311Formula: C14H20N2O3 Molecular Weight: 264.32IUPAC Name: N'-hydroxy-N-phenyloctanediamideSMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NOInChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-NInChI: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)Synonyms: SAHA | MK0683 | BCPP000018 | SHH | BV164560 | AC-1923 | HSDB 7930 | N1-hydroxy-N8-phenyloctanediamide | N1-hydroxy-N8...
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Mirabegron, Beta-3 adrenergic receptor agonistCas#: 223673-61-8 Compound CID: 9865528Formula: C21H24N4O2S Molecular Weight: 396.51IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamideSMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)OInChIKey: PBAPPPCECJKMCM-IBGZPJMESA-NInChI: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1Synonyms: 4-Thiazoleacetamide, 2-amino-N-(4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)- | NCGC00386239-01 | A816162 ...
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L-Noradrenaline, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor;Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor;Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor;Agonist of β 3-adrenoceptCas#: 51-41-2 Compound CID: 439260Formula: C8H11NO3 Molecular Weight: 169.18IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diolSMILES: C1=CC(=C(C=C1C(CN)O)O)OInChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-NInChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1Synonyms: (-)-Noradrec | Nor adrenalin | NOREPINEPHRINE [INN] | Sympathin E | NORADRENALINE [JAN] | NOREPINEPHRINE (USP IMPURIT...
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Formoterol tartrate, Agonist of β 2-adrenoceptorCas#: 73573-87-2 Compound CID: 3410Formula: 19H24N2O4IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamideSMILES: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)OInChIKey: BPZSYCZIITTYBL-UHFFFAOYSA-NInChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)Synonyms: FORMAMIDE, N-(2-HYDROXY-5-(1-HYDROXY-2-((2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)ETHYL)PHENYL)- | n-[2-hydroxy-5-(1-h...
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Bupranolol, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptorCas#: 14556-46-8 Compound CID: 2475Formula: C14H22ClNO2 Molecular Weight: 271.78IUPAC Name: 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-olSMILES: CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)OInChIKey: HQIRNZOQPUAHHV-UHFFFAOYSA-NInChI: InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3Synonyms: KL 255 | 858YGI5PIT | Bupranol | Q425838 | Bupranololum | DTXCID202704 | UNII-858YGI5PIT | 1-(tert-butylamino)-3-(2-c...
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Fenoterol, Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor;Agonist of β 3-adrenoceptorCas#: 13392-18-2 Compound CID: 3343Formula: C17H21NO4 Molecular Weight: 303.35IUPAC Name: 5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diolSMILES: CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)OInChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-NInChI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3Synonyms: HY-B0976 | KBio2_001726 | 1-(p-Hydroxyphenyl)-2-((.beta.-hydroxy-.beta.-(3',5'-dihydroxyphenyl))ethyl)aminopropane | ...
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L-Adrenaline, Adrenergic receptor agonistCas#: 51-43-4 Compound CID: 5816Formula: C9H13NO3 Molecular Weight: 183.20IUPAC Name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diolSMILES: CNCC(C1=CC(=C(C=C1)O)O)OInChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-NInChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1Synonyms: Primatene Mist | l-Adrenaline | (-)-Epinephrine | adrenaline | Epinefrina | Renoform | Adrenalin | Epirenan | Adrenal...
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L-Noradrenaline, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor;Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor;Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor;Agonist of β 3-adrenoceptCas#: 51-41-2 Compound CID: 439260Formula: C8H11NO3 Molecular Weight: 169.18IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diolSMILES: C1=CC(=C(C=C1C(CN)O)O)OInChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-NInChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1Synonyms: norepinephrine|noradrenaline|L-Noradrenaline|51-41-2|Levarterenol|Arterenol|(R)-Noradrenaline|Levophed|(-)-Norepineph...
