Approved Ligands
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Ribavirin, Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitorCas#: 36791-04-5 Compound CID: 37542Formula: C8H12N4O5 Molecular Weight: 244.2IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamideSMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)NInChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-NInChI: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1Synonyms: KBioSS_002331 | RBV | Ribavirin Teva | 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-tr...
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Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;ICas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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Hydrochlorothiazide, Thiazide-sensitive sodium-chloride cotransporter inhibitorCas#: 58-93-5 Compound CID: 3639Formula: C7H8ClN3O4S2 Molecular Weight: 297.739IUPAC Name: 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamideSMILES: C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)ClInChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-NInChI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)Synonyms: Hidrotiazida | Jen-Diril | Nefrix | Thlaretic | Dihydrochlorothiazid | Hidrochlortiazid | Hydro-Diuril | Unipres | Ac...
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Metolazone, Thiazide-sensitive sodium-chloride cotransporter inhibitorCas#: 17560-51-9 Compound CID: 4170Formula: C16H16ClN3O3S Molecular Weight: 365.83IUPAC Name: 7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamideSMILES: CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)ClInChIKey: AQCHWTWZEMGIFD-UHFFFAOYSA-NInChI: InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)Synonyms: CAS-17560-51-9 | Metalazone | METOLAZONE (USP MONOGRAPH) | NSC-759581 | METOLAZONE [USP MONOGRAPH] | UNII-NN9U607695 ...
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Mycophenolate mofetil, Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitorCas#: 128794-94-5 Compound CID: 5281078Formula: C23H31NO7 Molecular Weight: 433.49IUPAC Name: 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoateSMILES: CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OInChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-NInChI: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+Synonyms: 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate | AB01274794...
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Chlorothiazide, Inhibitor of Na-Cl symporterCas#: 58-94-6 Compound CID: 2720Formula: C7H6ClN3O4S2 Molecular Weight: 373.44IUPAC Name: 6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamideSMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-NInChI: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)Synonyms: 6-chloro-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide | Spectrum_000134 | 6-chloro-4H-1,2,4-benzothiadiazi...
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SunitinibCas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
