Approved Ligands
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Tamoxifen, Agonist of Estrogen receptor-α;Antagonist of Estrogen receptor-α;Agonist of Estrogen receptor-β;Antagonist of Estrogen receptor-β;Agonist of GPERCas#: 10540-29-1Formula: C26H29NO Molecular Weight: 371.51IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamineSMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-NInChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-Synonyms: (Z)-Tamoxifen | ICI 47699 | trans-Tamoxifen
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Diethylstilbestrol, Agonist of Estrogen receptor-α;Agonist of Estrogen receptor-β;Antagonist of Estrogen-related receptor-α;Antagonist of Estrogen-related receptor-β;Antagonist of Estrogen-related receptor-γCas#: 56-53-1 Compound CID: 448537Formula: C18H20O2 Molecular Weight: 268.35IUPAC Name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenolSMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)OInChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-NInChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+Synonyms: DES | 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | Diethylstilbesterol | Makarol | Stilbofolin | 4,4'-(Hex-3-ene...
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BYL719, PI3-kinase p110-alpha subunit inhibitorCas#: 1217486-61-7 Compound CID: 56649450Formula: C19H22F3N5O2S Molecular Weight: 441.47IUPAC Name: (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamideSMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)FInChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-NInChI: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1Synonyms: (2s)-N~1~-{4-Methyl-5-[2-(1,1,1-Trifluoro-2-Methylpropan-2-Yl)pyridin-4-Yl]-1,3-Thiazol-2-Yl}pyrrolidine-1,2-Dicarbox...
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Duvelisib (IPI-145, INK1197), PI3-kinase p110-delta subunit inhibitorCas#: 1201438-56-3 Compound CID: 50905713Formula: C22H17ClN6O Molecular Weight: 416.86IUPAC Name: 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-oneSMILES: CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-NInChI: InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1Synonyms: CHEBI:131169 | compound 4904 (Patent US8193182) | 610V23S0JI | DTXCID2075188 | 1201438-56-3 | 8-Chloro-2-phenyl-3-((1...
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CAL-101, PI3-kinase p110-delta subunit inhibitorCas#: 870281-82-6 Compound CID: 11625818Formula: C22H18FN7O Molecular Weight: 415.43IUPAC Name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-oneSMILES: CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-NInChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1Synonyms: AMY9239 | GS-11CAL-101 | IC489666 | 5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone | HSD...
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Reserpine, Synaptic vesicular amine transporter inhibitorCas#: 50-55-5 Compound CID: 5770Formula: C33H40N2O9 Molecular Weight: 608.68IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateSMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OCInChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-NInChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1Synonyms: Carditivo | Eberpine | Rautrin | Reserp | Reserpil | Benazyl | Diurese-R | Eskaserp | Gilucard | Hydroserp | Reserpam...
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Tetrabenazine, Inhibitor of Vesicular monoamine transporter 1;Inhibitor of Vesicular monoamine transporter 2Cas#: 58-46-8 Compound CID: 6018Formula: C19H27NO3 Molecular Weight: 317.42IUPAC Name: 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-oneSMILES: CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OCInChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-NInChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3Synonyms: TETRABENAZINE|58-46-8|718635-93-9|Nitoman|Rubigen|Tetrabenzaine|Tetrabenzine|Tetrabenazine Racemate|Tetrabenazinum|te...
