Approved Ligands

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  1. Linagliptin, Dipeptidyl peptidase IV inhibitor
    Cas#: 668270-12-0        Compound CID:  10096344
    Formula:  C25H28N8O2        Molecular Weight: 472.54
    IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
    SMILES: CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
    InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
    InChI: InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
    Synonyms: BI 1356 | 8-((3R)-3-AMINOPIPERIDIN-1-YL)-7-(BUT-2-YN-1-YL)-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-3,7-DIHYDRO-1...
  2. Alogliptin, Inhibitor of dipeptidyl peptidase 4
    Cas#: 850649-61-5        Compound CID:  11450633
    Formula:  C18H21N5O2        Molecular Weight: 339.39
    IUPAC Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
    SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N
    InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
    InChI: InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
    Synonyms: HMS3269G15 | A836477 | Alogliptin [INN] | AMY22119 | CCG-267914 | CS-1617 | 2-({6-[(3r)-3-Aminopiperidin-1-Yl]-3-Meth...
  3. 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...
  4. 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...
  5. 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...
  6. Lorlatinib, EML4-ALK inhibitor
    Cas#: 1454846-35-5        Compound CID:  71731823
    Formula:  C21H19FN6O2        Molecular Weight: 406.41
    IUPAC Name: (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
    SMILES: CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
    InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
    InChI: InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
    Synonyms: (10R)-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-methenopyrazolo(4,3-h)(2,5,11)benzoxad...
  7. sitagliptin, Inhibitor of dipeptidyl peptidase 4
    Cas#: 486460-32-6        Compound CID:  4369359
    Formula:  C16H15F6N5O        Molecular Weight: 407.3136
    IUPAC Name: (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
    SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
    InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
    InChI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
    Synonyms: MK-0431 | (3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluoroph...
  8. Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitor
    Cas#: 380843-75-4        Compound CID:  5328940
    Formula:  C26H29Cl2N5O3        Molecular Weight: 530.45
    IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
    SMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
    InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
    InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
    Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
  9. sitagliptin, Inhibitor of dipeptidyl peptidase 4
    Cas#: 486460-32-6        Compound CID:  4369359
    Formula:  C16H15F6N5O        Molecular Weight: 407.3136
    IUPAC Name: (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
    SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
    InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
    InChI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
    Synonyms: MK-0431 | (3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluoroph...
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