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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Ospemifene, Estrogen receptor modulatorCas#: 128607-22-7 Compound CID: 3036505Formula: C24H23ClO2 Molecular Weight: 378.9IUPAC Name: 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanolSMILES: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCClInChIKey: LUMKNAVTFCDUIE-VHXPQNKSSA-NInChI: InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-Synonyms: CS-5961 | J-005613 | Ophena | senshio | CCRIS 9205 | Q7107372 | A14261 | 2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)pheno...
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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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Ethinyl Estradiol, Estrogen receptor alpha agonistCas#: 57-63-6 Compound CID: 5991Formula: C20H24O2 Molecular Weight: 296.4IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diolSMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OInChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-NInChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1Synonyms: Ethinylestradiol (Standard) | Ethynyloestradiol | Estigyn | 17-Ethinylestradiol | CHEBI:4903 | Ethinyl Estradiol [USP...
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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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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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Fulvestrant, Estrogen receptor antagonistCas#: 129453-61-8 Compound CID: 104741Formula: C32H47F5O3S Molecular Weight: 606.77IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolSMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)FInChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-NInChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1Synonyms: Faslodex(ICI 182,780) | FULVESTRANT [MI] | ICI 182,789 | Q27274130 | CAS-129453-61-8 | NCGC00164789-02 | NCGC00164789...
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Raloxifene, Agonist of Estrogen receptor-α;Antagonist of Estrogen receptor-α;Antagonist of Estrogen receptor-β;Agonist of GPERCas#: 84449-90-1 Compound CID: 5035Formula: C28H27NO4S Molecular Weight: 473.58IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanoneSMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OInChIKey: GZUITABIAKMVPG-UHFFFAOYSA-NInChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2Synonyms: cid_11071264 | CS-0007764 | Keoxifene; LY 139481; | Lopac0_001051 | CAS-84449-90-1 | GTPL2820 | NCGC00015889-04 | NCG...
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Bazedoxifene, Antagonist of Estrogen receptor-α;Antagonist of Estrogen receptor-βCas#: 198481-32-2 Compound CID: 154257Formula: C30H34N2O3 Molecular Weight: 470.6IUPAC Name: 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-olSMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)OInChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-NInChI: InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3Synonyms: 1-((4-(2-Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol | EX-A5409 | HY-A0...
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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
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Estriol, Estrogen receptor modulatorCas#: 50-27-1 Compound CID: 5756Formula: C18H24O3 Molecular Weight: 288.38IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triolSMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OInChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-NInChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1Synonyms: A 13610 | Chlorapatite | Estriol, unconjugated | Overstin | Tridestrin | Estriel (TN) | ESTRIOL [MART.] | Estriol [US...
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Estrone, Estrogen receptor alpha agonistCas#: 53-16-7 Compound CID: 5870Formula: C18H22O2 Molecular Weight: 270.37IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneSMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OInChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-NInChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1Synonyms: 2DI9HA706A | Cristallovar | delta-1,3,5-estratrien-3-beta-ol-17-one | delta-1,3,5-Estratrien-3beta-ol-17-one | ESTRON...
