Approved Ligands

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  1. Ketorolac, Inhibitor of COX-1;Inhibitor of COX-2
    Cas#: 74103-06-3        Compound CID:  3826
    Formula:  C15H13NO3        Molecular Weight: 255.27
    IUPAC Name: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
    SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
    InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
    InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
    Synonyms: KETOROLAC [INN] | KETOROLAC [MI] | FT-0653523 | ketorolac | Ketorolaco | 1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydr...
  2. Lumiracoxib, Cyclooxygenase-2 inhibitor
    Cas#: 220991-20-8        Compound CID:  151166
    Formula:  C15H13ClFNO2        Molecular Weight: 293.72
    IUPAC Name: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
    SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
    InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
    InChI: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
    Synonyms: {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid | BL164650 | 2-(2-(2-chloro-6-fluorophenylamino)-5-met...
  3. Diclofenac, Cyclooxygenase inhibitor
    Cas#: 15307-86-5        Compound CID:  3033
    Formula:  C14H11Cl2NO2        Molecular Weight: 296.15
    IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
    SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
    InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
    InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
    Synonyms: CHEBI:47381 | DICLOFENAC (MART.) | DTXSID6022923 | 15307-86-5 (free) | UNII-144O8QL0L1 | ACETIC ACID, (o-(2,6-DICHLOR...
  4. Fenoprofen, Inhibitor of COX-1;Inhibitor of SMCT1
    Cas#: 29679-58-1        Compound CID:  3342
    Formula:  C15H14O3        Molecular Weight: 242.27
    IUPAC Name: 2-(3-phenoxyphenyl)propanoic acid
    SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O
    InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
    InChI: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
    Synonyms: Prestwick2_000754 | EINECS 250-850-3 | FENOPROFEN [WHO-DD] | Fenoprofene | Hydratropic acid, m-phenoxy-, (+-)- | BBL1...
  5. Cobimetinib, Dual specificity mitogen-activated protein kinase kinase 2 inhibitor
    Cas#: 934660-93-2        Compound CID:  16222096
    Formula:  C21H21F3IN3O2        Molecular Weight: 531.31
    IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
    SMILES: C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
    InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
    InChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
    Synonyms: Cobimetinib [USAN:INN] | Cobimetinib [USAN] | MEK Inhibitor GDC-0973 | Q15708292 | [3,4-difluoro-2-(2-fluoro-4-iodoan...
  6. Meclofenamic Acid, Inhibitor of COX-1;Inhibitor of COX-2;Channel blocker of TRPM4
    Cas#: 644-62-2        Compound CID:  4037
    Formula:  C14H11Cl2NO2        Molecular Weight: 296.15
    IUPAC Name: 2-(2,6-dichloro-3-methylanilino)benzoic acid
    SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
    InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N
    InChI: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
    Synonyms: KBio2_003941 | 2-((2,6-Dichloro-3-methylphenyl)amino)benzoic acid | Arquel Tablets | DTXSID0048559 | GTPL7219 | SBI-0...
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