Approved Ligands
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Sumatriptan, Serotonin 1d (5-HT1d) receptor agonistCas#: 103628-46-2 Compound CID: 5358Formula: C14H21N3O2S Molecular Weight: 295.4IUPAC Name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamideSMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)CInChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-NInChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3Synonyms: AVP825 | AVP-825 | AB00698285_15 | Imigran Recovery | HMS2231B21 | Q416978 | Imitrex | AB00698285-12 | AVP 825 | 1-[3...
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Regadenoson, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 2B receptor;Agonist of A 3 receptorCas#: 313348-27-5 Compound CID: 219024Formula: C15H18N8O5 Molecular Weight: 390.35IUPAC Name: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamideSMILES: CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)NInChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-NInChI: InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1Synonyms: (1-{9-[(4s,2r,3r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazol-4-yl)-n-methylcarboxamide ...
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AdenosineCas#: 58-61-7 Compound CID: 60961Formula: C10H13N5O4 Molecular Weight: 267.24IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diolSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NInChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-NInChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Synonyms: Applicell Miracle | Adenin riboside | U-max Wrinkle Serum | Adenine riboside | N6-Methylado | 4cki | Limulus Nourishi...
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RapamycinCas#: 53123-88-9Formula: C51H79NO13 Molecular Weight: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1Synonyms: AY 22989 | AY-22989 | CHEBI:9168 | EC 610-965-5 | HMS2089A21 | RAPA | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,...
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Adenosine, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 2B receptor;Agonist of A 3 receptor;Inhibitor of phosphatidylinositol 4-kinase type 2 alpha;Inhibitor of phosphatidylinositol 4-kinase type 2 beta;Channel blocker of TRPM4Cas#: 58-61-7 Compound CID: 60961Formula: C10H13N5O4 Molecular Weight: 267.24IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diolSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NInChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-NInChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Synonyms: Applicell Miracle | Adenin riboside | U-max Wrinkle Serum | Adenine riboside | N6-Methylado | 4cki | Limulus Nourishi...
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AdenosineCas#: 58-61-7 Compound CID: 60961Formula: C10H13N5O4 Molecular Weight: 267.24IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diolSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NInChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-NInChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Synonyms: Adenine riboside | 9-beta-D-Ribofuranosidoadenine | 9-beta-D-Ribofuranosyl-9H-purin-6-amine | beta-D-Ribofuranoside, ...
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Vortioxetine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERTCas#: 508233-74-7 Compound CID: 9966051Formula: C18H22N2S Molecular Weight: 298.45IUPAC Name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazineSMILES: CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)CInChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3Synonyms: Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,...
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Regadenoson, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 2B receptor;Agonist of A 3 receptorCas#: 313348-27-5 Compound CID: 219024Formula: C15H18N8O5 Molecular Weight: 390.35IUPAC Name: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamideSMILES: CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)NInChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-NInChI: InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1Synonyms: Regadenoson|313348-27-5|Lexiscan|Rapiscan|CVT-3146|Regadenoson anhydrous|2-[4-[(Methylamino)carbonyl]-1H-pyrazol-1-yl...
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Vortioxetine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERTCas#: 508233-74-7 Compound CID: 9966051Formula: C18H22N2S Molecular Weight: 298.45IUPAC Name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazineSMILES: CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)CInChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3Synonyms: Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,...
