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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Phentolamine, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2B-adrenoceptor;Antagonist of α 2C-adrenoceptorCas#: 50-60-2 Compound CID: 5775Formula: C17H19N3O Molecular Weight: 281.357IUPAC Name: 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenolSMILES: CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)OInChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-NInChI: InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)Synonyms: 3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol | 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylan...
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Ondansetron, Serotonin 3a (5-HT3a) receptor antagonistCas#: 99614-02-5 Compound CID: 4595Formula: C18H19N3O Molecular Weight: 293.36IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-oneSMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3CInChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-NInChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
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Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 152459-95-5 Compound CID: 5291Formula: C29H31N7O Molecular Weight: 493.6IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-NInChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
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Chlorpromazine, D2-like dopamine receptor antagonistCas#: 50-53-3 Compound CID: 2726Formula: C17H19ClN2S Molecular Weight: 318.9IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amineSMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)ClInChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-NInChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3Synonyms: Ampliactil | chlorpromazine | Clorpromazina | Chlordelazin | HL 5746 | NSC-226514 | Cromedazine | Fraction AB | 2-chl...
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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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Oxybutynin, Muscarinic acetylcholine receptor M3 antagonistCas#: 5633-20-5 Compound CID: 4634Formula: C22H31NO3 Molecular Weight: 357.49IUPAC Name: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetateSMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)OInChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-NInChI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3Synonyms: (R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate | Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4...
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ProgesteroneCas#: 57-83-0 Compound CID: 5994Formula: C21H30O2 Molecular Weight: 314.47IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneSMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CInChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-NInChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1Synonyms: Progestron | Progestone | Progestin | Pregnenedione | Prometrium | Corlutin | 4-Pregnene-3,20-dione | Syngesterone | ...
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Donepezil hydrochloride monohydrate, Inhibitor of acetylcholinesterase (Cartwright blood group)Cas#: 120014-06-4 Compound CID: 3152Formula: C24H29NO3 · HCl · H2O Molecular Weight: 433.97IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-oneSMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OCInChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-NInChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3Synonyms: NSC 737535 | DONEPEZIL [MI] | (RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE | 8SSC91326P | SCHEMBL82...
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Fluphenazine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 5 receptor;Antagonist of H 1 receptorCas#: 69-23-8 Compound CID: 3372Formula: C22H26F3N3OS Molecular Weight: 437.53IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanolSMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOInChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-NInChI: InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2Synonyms: Siqualine | 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]- | BDBM78433 | KBio2_007522 | SP...
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Fluoxetine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Channel blocker of CaCC;Gating inhibitor of K ir3.2;Gating inhibitor of K v3.1;Inhibitor of Plasma membrane monoamine transporter;InCas#: 54910-89-3Formula: C17H18F3NO Molecular Weight: 309.33IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amineSMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)FInChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-NInChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
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astemizole, Histamine H1 receptor antagonistCas#: 68844-77-9 Compound CID: 2247Formula: C28H31FN4O Molecular Weight: 458.57IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amineSMILES: COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)FInChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-NInChI: InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)Synonyms: ASTEMIZOLE [USP IMPURITY] | Astemizole,(S) | Retolen | Waruzol | ASTEMIZOLE [VANDF] | Benzimidazole, 1-(p-fluorobenzy...
