Approved Ligands

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  1. Ibudilast, Phosphodiesterase 5A inhibitor
    Cas#: 50847-11-5        Compound CID:  3671
    Formula:  C14H18N2O        Molecular Weight: 230.31
    IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
    SMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
    InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
    InChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
    Synonyms: FT-0654591 | I 0157 | IBUDILAST [INN] | Ibudilastum | L003042 | SB19092 | UNII-M0TTH61XC5 | DTXSID7049007 | ibudilast...
  2. Pancuronium dibromide, Antagonist of nicotinic acetylcholine receptor α1 subunit
    Cas#: 15500-66-0        Compound CID:  27350
    Formula:  C35H60Br2N2O4        Molecular Weight: 732.67
    IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide
    SMILES: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]
    InChIKey: NPIJXCQZLFKBMV-YTGGZNJNSA-L
    InChI: InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
    Synonyms: 1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM)DIBROMIDE DIACETATE | Brom...
  3. Amrinone, Inhibitor of phosphodiesterase 3A;Inhibitor of phosphodiesterase 3B
    Cas#: 60719-84-8        Compound CID:  3698
    Formula:  C10H9N3O        Molecular Weight: 187.2
    IUPAC Name: 3-amino-5-pyridin-4-yl-1H-pyridin-2-one
    SMILES: C1=CN=CC=C1C2=CNC(=O)C(=C2)N
    InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
    InChI: InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)
    Synonyms: AKOS005512516 | SPBio_002879 | AMRINONE [VANDF] | GTPL7202 | KBio1_000136 | inamrinone | Tox21_112110 | 3-Amino-5-(4-...
  4. Anagrelide, Inhibitor of phosphodiesterase 3A
    Cas#: 68475-42-3        Compound CID:  135409400
    Formula:  C10H7Cl2N3O        Molecular Weight: 256.09
    IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
    SMILES: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3
    InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
    InChI: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
    Synonyms: AB01566808_01 | ANAGRELIDE [MI] | Anagrelide(13C3) | CCG-221242 | DB00261 | AB00698496-05 | ANAGRELIDE [WHO-DD] | L01...
  5. Enoximone, Phosphodiesterase 3 inhibitor
    Cas#: 77671-31-9        Compound CID:  53708
    Formula:  C12H12N2O2S        Molecular Weight: 248.3
    IUPAC Name: 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one
    SMILES: CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC
    InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
    InChI: InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
    Synonyms: DTXSID8045147 | Enoximone, solid | SCHEMBL44049 | Enoximonum | HMS3369O01 | MDL-17,043 | MLS002172494 | NCGC00015400-...
  6. Sorafenib, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of cyclin dependent kinase 19;Inhibitor of cyclin dependent kinase 8;Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of fibroblast growth factor receptor 1;Inhibitor o
    Cas#: 284461-73-0        Compound CID:  216239
    Formula:  C21H16ClF3N4O3        Molecular Weight: 464.83
    IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
    SMILES: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
    InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
    InChI: InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
    Synonyms: 4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide | SCHEMBL8218 | L01X...
  7. Cabozantinib (XL184, BMS-907351), Inhibitor of kinase insert domain receptor;Inhibitor of MET proto-oncogene; receptor tyrosine kinase;Inhibitor of ret proto-oncogene
    Cas#: 849217-68-1        Compound CID:  25102847
    Formula:  C28H24FN3O5        Molecular Weight: 501.52
    IUPAC Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    SMILES: COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F
    InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
    InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
    Synonyms: BDBM50021574 | N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropan...
  8. Cilostazol, Phosphodiesterase 3A inhibitor
    Cas#: 73963-72-1        Compound CID:  2754
    Formula:  C20H27N5O2        Molecular Weight: 369.46
    IUPAC Name: 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
    SMILES: C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
    InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
    InChI: InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
    Synonyms: 6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone | CILOSTAZOL [MART.] | REGID_for_CID_2754 |...
  9. Ibudilast, Phosphodiesterase 5A inhibitor
    Cas#: 50847-11-5        Compound CID:  3671
    Formula:  C14H18N2O        Molecular Weight: 230.31
    IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
    SMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
    InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
    InChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
    Synonyms: ibudilast|50847-11-5|Ketas|KC-404|MN-166|Ibudilastum|Ke Tas|Ibudilastum [Latin]|AV-411|Ibudilast [INN:JAN]|Eyevinal|K...
  10. Pancuronium dibromide, Muscle-type nicotinic acetylcholine receptor antagonist
    Cas#: 15500-66-0        Compound CID:  27350
    Formula:  C35H60Br2N2O4        Molecular Weight: 732.67
    IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide
    SMILES: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]
    InChIKey: NPIJXCQZLFKBMV-YTGGZNJNSA-L
    InChI: InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
    Synonyms: 1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM)DIBROMIDE DIACETATE | Brom...
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