Approved Ligands

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Sumatriptan, Serotonin 1d (5-HT1d) receptor agonist
- ≥98%
Cas#: 103628-46-2 Compound CID: 5358

Formula: C₁₄H₂₁N₃O₂S Molecular Weight: 295.4

IUPAC Name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C

InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N

InChI: 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,6-7,10H2,1-3H3

Synonyms: AVP825 | AVP-825 | AB00698285_15 | Imigran Recovery | HMS2231B21 | Q416978 | Imitrex | AB00698285-12 | AVP 825 | 1-[3...
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Ondansetron, Serotonin 3a (5-HT3a) receptor antagonist
- ≥99%
Cas#: 99614-02-5 Compound CID: 4595

Formula: C₁₈H₁₉N₃O Molecular Weight: 293.36

IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C

InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N

InChI: 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,7-8,11H2,1-2H3

Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
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Granisetron, Antagonist of 5-HT 3A
- ≥98%
Cas#: 109889-09-0 Compound CID: 5284566

Formula: C₁₈H₂₄N₄O Molecular Weight: 312.41

IUPAC Name: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

SMILES: CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C

InChIKey: MFWNKCLOYSRHCJ-AGUYFDCRSA-N

InChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+

Synonyms: Sustol | UNII-WZG3J2MCOL | CHEBI:5537 | Z1501485362 | 1-Methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indaz...
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Iloprost, Prostanoid IP receptor agonist
- ≥97%
Cas#: 78919-13-8 Compound CID: 5311181

Formula: C₂₂H₃₂O₄ Molecular Weight: 360.49

IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

SMILES: CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O

InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N

InChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1

Synonyms: EX-A6213 | SR-05000001498 | BDBM23954 | E-1030 | JED5K35YGL | SR-05000001498-2 | Ventavis | DB01088 | ZK-36374 | EX-A...
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Palonosetron, Antagonist of 5-HT 3A
- ≥98%
Cas#: 135729-61-2 Compound CID: 6337614

Formula: C₁₉H₂₄N₂O Molecular Weight: 296.42

IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

SMILES: C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5

InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N

InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

Synonyms: NSC213640 | Palonosetron (INN) | Q-100993 | (S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinol...
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Prostaglandin E1, Prostanoid EP2 receptor agonist
- ≥98%(HPLC)
Cas#: 745-65-3 Compound CID: 5280723

Formula: C₂₀H₃₄O₅ Molecular Weight: 354.48

IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

SMILES: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O

InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N

InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

Synonyms: (-)-Prostaglandin E1 | Prostaglandin E1alpha | AI3-62116 | Prostandin | Prostivas | U 10136 | ALPROSTADIL [VANDF] | H...
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Aripiprazole, Serotonin 2a (5-HT2a) receptor antagonist
- ≥99%
Cas#: 129722-12-9 Compound CID: 60795

Formula: C₂₃H₂₇Cl₂N₃O₂ Molecular Weight: 448.39

IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N

InChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

Synonyms: 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril | Aripiprazole [USAN:INN:BAN] | Aripiprazol...
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Diltiazem, Channel blocker of 5-HT 3A;Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.5;Channel blocker of K v1.7;Channel blocker
- ≥97%
Cas#: 42399-41-7 Compound CID: 39186

Formula: C₂₂H₂₆N₂O₄S Molecular Weight: 414.52

IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC

InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N

InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

Synonyms: diltiazem | NCGC00024309-02 | tetrahydrobenzo | DILTIAZEM [INN] | Diltiazemum (INN-Latin) | [(2S,3S)-5-(2-dimethylami...
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Alosetron, Antagonist of 5-HT 3A
Cas#: 122852-42-0 Compound CID: 2099

Formula: C₁₇H₁₈N₄O Molecular Weight: 294.35

IUPAC Name: 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one

SMILES: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C

InChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-N

InChI: InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

Synonyms: alosetron|122852-42-0|Lotronex|GR68755|CHEBI:253342|Alosetron (INN)|UNII-13Z9HTH115|A03AE01|13Z9HTH115|1H-Pyrido(4,3-...
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FASUDIL, Rho-associated protein kinase inhibitor
- ≥98%(HPLC)
Cas#: 103745-39-7 Compound CID: 3547

Formula: C₁₄H₁₇N₃O₂S Molecular Weight: 291.37

IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N

InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

Synonyms: KBio3_000841 | 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline | 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL...
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KD025 (SLx-2119), Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2
- ≥98%
Cas#: 911417-87-3 Compound CID: 11950170

Formula: C₂₆H₂₄N₆O₂ Molecular Weight: 452.51

IUPAC Name: 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

SMILES: CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5

InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N

InChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

Synonyms: SLx 2119 | 2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide | CS-0776 | D-erythro-C18-Sp...
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Mirtazapine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2B-adrenoceptor;Antagonist of α 2C-adrenoceptor
- ≥98%
Cas#: 61337-67-5 Compound CID: 4205

Formula: C₁₇H₁₉N₃ Molecular Weight: 265.35

IUPAC Name: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4

InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N

InChI: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

Synonyms: 1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c](2)benzazepine | Avanza | CCG-220556 | Mirtazapine (JAN/...
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