Approved Ligands

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  1. Sumatriptan, Serotonin 1d (5-HT1d) receptor agonist
    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...
  2. alpha-methyl-L-tyrosine, Tyrosine 3-hydroxylase inhibitor
    Cas#: 672-87-7        Compound CID:  441350
    Formula:  C10H13NO3        Molecular Weight: 195.22
    IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
    SMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)N
    InChIKey: NHTGHBARYWONDQ-JTQLQIEISA-N
    InChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
    Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
  3. α-Methyl-L-tyrosine
    Cas#: 672-87-7        Compound CID:  441350
    Formula:  C10H13NO3        Molecular Weight: 195.22
    IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
    SMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)N
    InChIKey: NHTGHBARYWONDQ-JTQLQIEISA-N
    InChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
    Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
  4. CH5424802, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine kinase
    Cas#: 1256580-46-7        Compound CID:  49806720
    Formula:  C30H34N4O2        Molecular Weight: 482.62
    IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
    SMILES: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
    InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
    InChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
    Synonyms: Alectinib|1256580-46-7|CH5424802|AF-802|CH 5424802|AF802|RO5424802|UNII-LIJ4CT1Z3Y|Alectinib (CH5424802)|LIJ4CT1Z3Y|C...
  5. CH5424802, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine kinase
    Cas#: 1256580-46-7        Compound CID:  49806720
    Formula:  C30H34N4O2        Molecular Weight: 482.62
    IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
    SMILES: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
    InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
    InChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
    Synonyms: AF 802 | SR-01000389722-2 | 9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZ...
  6. Quetiapine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Agonist of 5-HT 1F receptor;Agonist of 5-HT 2A receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor;Inhibitor of NET
    Cas#: 111974-69-7        Compound CID:  5002
    Formula:  C21H25N3O2S        Molecular Weight: 383.51
    IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
    SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
    InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
    InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
    Synonyms: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol | 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiper...
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