Approved Ligands
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Acetylsalicylic acid, Channel blocker of ASIC3;Inhibitor of COX-1;Inhibitor of COX-2Cas#: 50-78-2 Compound CID: 2244Formula: C9H8O4 Molecular Weight: 180.16IUPAC Name: 2-acetyloxybenzoic acidSMILES: CC(=O)OC1=CC=CC=C1C(=O)OInChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-NInChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)Synonyms: ASA | Acesal | Acetisal | Aspirdrops | Solpyron | A.S.A. empirin | Acetosal | Benaspir | Contrheuma retard | Acido ac...
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Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitorCas#: 698387-09-6 Compound CID: 9915743Formula: C30H29ClN6O3 Molecular Weight: 557.04IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)CInChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-NInChI: 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...
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Ketorolac, Inhibitor of COX-1;Inhibitor of COX-2Cas#: 74103-06-3 Compound CID: 3826Formula: C15H13NO3 Molecular Weight: 255.27IUPAC Name: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acidSMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)OInChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-NInChI: 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...
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Lumiracoxib, Cyclooxygenase-2 inhibitorCas#: 220991-20-8 Compound CID: 151166Formula: C15H13ClFNO2 Molecular Weight: 293.72IUPAC Name: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acidSMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)OInChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-NInChI: 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...
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Diclofenac, Cyclooxygenase inhibitorCas#: 15307-86-5 Compound CID: 3033Formula: C14H11Cl2NO2 Molecular Weight: 296.15IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-NInChI: 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...
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Fenoprofen, Inhibitor of COX-1;Inhibitor of SMCT1Cas#: 29679-58-1 Compound CID: 3342Formula: C15H14O3 Molecular Weight: 242.27IUPAC Name: 2-(3-phenoxyphenyl)propanoic acidSMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)OInChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-NInChI: 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...
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6-Thioguanine, DNA inhibitorCas#: 154-42-7 Compound CID: 2723601Formula: C5H5N5S Molecular Weight: 167.19IUPAC Name: 2-amino-3,7-dihydropurine-6-thioneSMILES: C1=NC2=C(N1)C(=S)N=C(N2)NInChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-NInChI: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)Synonyms: thioguanine|6-Thioguanine|154-42-7|Tioguanine|2-Amino-6-mercaptopurine|6-Mercaptoguanine|Tabloid|2-Amino-6-purinethio...
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Meclofenamic Acid, Inhibitor of COX-1;Inhibitor of COX-2;Channel blocker of TRPM4Cas#: 644-62-2 Compound CID: 4037Formula: C14H11Cl2NO2 Molecular Weight: 296.15IUPAC Name: 2-(2,6-dichloro-3-methylanilino)benzoic acidSMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)ClInChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-NInChI: 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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Naproxen, Inhibitor of COX-1;Inhibitor of COX-2Cas#: 22204-53-1 Compound CID: 156391Formula: C14H14O3 Molecular Weight: 230.26IUPAC Name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acidSMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OInChIKey: CMWTZPSULFXXJA-VIFPVBQESA-NInChI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1Synonyms: NAPROXEN|22204-53-1|(S)-Naproxen|Naprosyn|(+)-Naproxen|Naproxene|Equiproxen|(S)-2-(6-methoxynaphthalen-2-yl)propanoic...
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Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitorCas#: 698387-09-6 Compound CID: 9915743Formula: C30H29ClN6O3 Molecular Weight: 557.04IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)CInChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-NInChI: 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...
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Oxaprozin, Cyclooxygenase inhibitorCas#: 21256-18-8 Compound CID: 4614Formula: C18H15NO3 Molecular Weight: 293.32IUPAC Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acidSMILES: C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3InChIKey: OFPXSFXSNFPTHF-UHFFFAOYSA-NInChI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)Synonyms: oxaprozin|21256-18-8|Daypro|3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid|Alvo|3-(4,5-Diphenyloxazol-2-yl)propanoic ...
