Approved Ligands

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  1. Furosemide, Sodium-(potassium)-chloride cotransporter 2 inhibitor
    Cas#: 54-31-9        Compound CID:  3440
    Formula:  C12H11ClN2O5S        Molecular Weight: 330.74
    IUPAC Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
    SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
    InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
    InChI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
    Synonyms: Diuzol | Furomen | Lasix | Radisemide | Salix | Urosemide | Furosan | Furose | Aldalix | Endural | Diural | Diurin | ...
  2. Methazolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 4;Inhibitor of carbonic anhydrase 7
    Cas#: 554-57-4        Compound CID:  4100
    Formula:  C5H8N4O3S2        Molecular Weight: 236.3
    IUPAC Name: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
    SMILES: CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
    InChIKey: FLOSMHQXBMRNHR-UHFFFAOYSA-N
    InChI: InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
    Synonyms: HMS2093A05 | KBio2_002095 | Oprea1_161738 | Acetamide, N-(4-methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)...
  3. Dexmedetomidine, Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor
    Cas#: 113775-47-6        Compound CID:  5311068
    Formula:  C13H16N2        Molecular Weight: 200.28
    IUPAC Name: 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
    SMILES: CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C
    InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
    InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
    Synonyms: (S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole | 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole | DEXMEDETOMIDIN...
  4. Dicoumarol, Inhibitor of vitamin K epoxide reductase complex subunit 1
    Cas#: 66-76-2        Compound CID:  54676038
    Formula:  C19H12O6        Molecular Weight: 336.3
    IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
    SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
    InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
    InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
    Synonyms: 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy- | Di-4-hydroxy-3,3'-methylenedicoumarin | Temparin | 3,3'-Methyle...
  5. Mirtazapine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2B-adrenoceptor;Antagonist of α 2C-adrenoceptor
    Cas#: 61337-67-5        Compound CID:  4205
    Formula:  C17H19N3        Molecular Weight: 265.35
    IUPAC Name: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
    SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
    InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N
    InChI: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
    Synonyms: 1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c](2)benzazepine | Avanza | CCG-220556 | Mirtazapine (JAN/...
  6. Brinzolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7
    Cas#: 138890-62-7        Compound CID:  68844
    Formula:  C12H21N3O5S3        Molecular Weight: 383.51
    IUPAC Name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
    SMILES: CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
    InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
    InChI: InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
    Synonyms: Azopt | Brinzolamide | AL-4862 | (4R)-4-(ethylamino)-2-(3-methoxypropy1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-su...
  7. Chlorthalidone, Thiazide-sensitive sodium-chloride cotransporter inhibitor
    Cas#: 77-36-1        Compound CID:  2732
    Formula:  C14H11ClN2O4S        Molecular Weight: 338.77
    IUPAC Name: 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
    SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O
    InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
    InChI: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
    Synonyms: CHLORTALIDONE [EP IMPURITY] | Famolin | BSPBio_000441 | CHLORTALIDONE (EP MONOGRAPH) | CHLORTALIDONE [EP MONOGRAPH] |...
  8. L-Adrenaline, Adrenergic receptor agonist
    Cas#: 51-43-4        Compound CID:  5816
    Formula:  C9H13NO3        Molecular Weight: 183.20
    IUPAC Name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
    SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
    InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
    InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
    Synonyms: Primatene Mist | l-Adrenaline | (-)-Epinephrine | adrenaline | Epinefrina | Renoform | Adrenalin | Epirenan | Adrenal...
  9. danazol, Agonist of Androgen receptor
    Cas#: 17230-88-5        Compound CID:  28417
    Formula:  C22H27NO2        Molecular Weight: 337.46
    IUPAC Name: (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
    SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
    InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
    InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
    Synonyms: 17.Alpha.-Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol} | N29QWW3BUO | (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimet...
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