Approved Ligands

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  1. Opicapone, Catechol O-methyltransferase inhibitor
    Cas#: 923287-50-7        Compound CID:  135565903
    Formula:  C15H10Cl2N4O6        Molecular Weight: 413.17
    IUPAC Name: 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
    SMILES: CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
    InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
    InChI: InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
    Synonyms: 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol | compound 3...
  2. Melatonin, Antagonist of 5-HT 2B receptor;Agonist of MT 1 receptor;Agonist of MT 2 receptor
    Cas#: 73-31-4        Compound CID:  896
    Formula:  C13H16N2O2        Molecular Weight: 232.28
    IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
    SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
    InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
    InChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
  3. Pitolisant, Histamine H3 receptor inverse agonist
    Cas#: 362665-56-3        Compound CID:  9948102
    Formula:  C17H26ClNO        Molecular Weight: 295.85
    IUPAC Name: 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine
    SMILES: C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl
    InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
    InChI: InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
    Synonyms: 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine | NNACHAUCXXVJSP-UHFFFAOYSA-N | Pitolisant | DB11642 | NSC-523123 |...
  4. Entacapone, Catechol O-methyltransferase inhibitor
    Cas#: 130929-57-6        Compound CID:  5281081
    Formula:  C14H15N3O5        Molecular Weight: 305.29
    IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
    SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
    InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
    InChI: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
    Synonyms: (2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide | 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitro...
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