Approved Ligands

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  1. Vildagliptin (LAF-237), Dipeptidyl peptidase IV inhibitor
    Cas#: 274901-16-5        Compound CID:  6918537
    Formula:  C17H25N3O2        Molecular Weight: 303.4
    IUPAC Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
    SMILES: C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
    InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
    InChI: InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
    Synonyms: (2S)-1-{2-[(3-Hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile | (2S)-{((3-Hydroxyadamantan-1-yl)amino)ace...
  2. Teneligliptin, Dipeptidyl peptidase IV inhibitor
    Cas#: 760937-92-6        Compound CID:  11949652
    Formula:  C22H30N6OS        Molecular Weight: 426.58
    IUPAC Name: [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
    SMILES: CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5
    InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
    InChI: InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
    Synonyms: TENELIGLIPTIN [WHO-DD] | 3-methylbutyl (2E)-3-phenylacrylate | Teliglietin | TENELIGLIPTIN [MI] | [(2S,4S)-4-[4-(5-me...
  3. Saxagliptin, Inhibitor of dipeptidyl peptidase 4
    Cas#: 361442-04-8        Compound CID:  11243969
    Formula:  C18H25N3O2        Molecular Weight: 315.41
    IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
    SMILES: C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N
    InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
    InChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
    Synonyms: 2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5...
  4. 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 | ...
  5. 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 | ...
  6. 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...
  7. 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...
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