Approved Ligands

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9 Items

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  1. Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitor
    Cas#: 698387-09-6        Compound CID:  9915743
    Formula:  C30H29ClN6O3        Molecular Weight: 557.04
    IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
    SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
    InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
    InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
    Synonyms: EC 244-343-6 | N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but...
  2. Capsaicin, Vanilloid receptor opener
    Cas#: 404-86-4        Compound CID:  1548943
    Formula:  C18H27NO3        Molecular Weight: 305.41
    IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
    SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
    InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
    InChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
    Synonyms: CAPSAICIN (USP-RS) | 6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)- | N-[(4-Hydroxy-3-methoxyphe...
  3. 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)
  4. 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
    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...
  5. Capsaicin, Activator of CFTR;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.7;Channel blocker of K v3.1;Activator of TRPV1
    Cas#: 404-86-4        Compound CID:  1548943
    Formula:  C18H27NO3        Molecular Weight: 305.41
    IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
    SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
    InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
    InChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
    Synonyms: CAPSAICIN (USP-RS) | 6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)- | N-[(4-Hydroxy-3-methoxyphe...
  6. 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...
  7. Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitor
    Cas#: 698387-09-6        Compound CID:  9915743
    Formula:  C30H29ClN6O3        Molecular Weight: 557.04
    IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
    SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
    InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
    InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
    Synonyms: EC 244-343-6 | N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but...
  8. Verapamil, Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Gating inhibitor of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Inhibitor of CYP3A4;Gating inhibitor of K ir3.2;Channel blocker of K v1.7;Channel blocker of K v1.8;Channel blocker of
    Cas#: 52-53-9        Compound CID:  2520
    Formula:  C27H38N2O4        Molecular Weight: 454.6
    IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
    SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
    InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
    InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
    Synonyms: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile | 5-((3,4-Dimet...
  9. tasimelteon, Melatonin receptor agonist
    Cas#: 609799-22-6        Compound CID:  10220503
    Formula:  C15H19NO2        Molecular Weight: 245.322
    IUPAC Name: N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide
    SMILES: CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2
    InChIKey: PTOIAAWZLUQTIO-GXFFZTMASA-N
    InChI: InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
    Synonyms: Tasimelteon|609799-22-6|Hetlioz|VEC-162|BMS-214778|VEC 162|BMS 214778|tasimelteonum|UNII-SHS4PU80D9|SHS4PU80D9|BMS214...
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