Approved Ligands
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Furosemide, Sodium-(potassium)-chloride cotransporter 2 inhibitorCas#: 54-31-9 Compound CID: 3440Formula: C12H11ClN2O5S Molecular Weight: 330.74IUPAC Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acidSMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)ClInChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-NInChI: 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 | ...
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Sumatriptan, Serotonin 1d (5-HT1d) receptor agonistCas#: 103628-46-2 Compound CID: 5358Formula: C14H21N3O2S Molecular Weight: 295.4IUPAC Name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamideSMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)CInChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-NInChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3Synonyms: AVP825 | AVP-825 | AB00698285_15 | Imigran Recovery | HMS2231B21 | Q416978 | Imitrex | AB00698285-12 | AVP 825 | 1-[3...
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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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Nilotinib (AMN-107), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 641571-10-0 Compound CID: 644241Formula: C28H22F3N7O Molecular Weight: 529.53IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-NInChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)Synonyms: Nilotinib [USAN:INN:BAN] | 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trif...
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Ondansetron, Serotonin 3a (5-HT3a) receptor antagonistCas#: 99614-02-5 Compound CID: 4595Formula: C18H19N3O Molecular Weight: 293.36IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-oneSMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3CInChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-NInChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
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Granisetron, Antagonist of 5-HT 3ACas#: 109889-09-0 Compound CID: 5284566Formula: C18H24N4O Molecular Weight: 312.41IUPAC Name: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamideSMILES: CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)CInChIKey: MFWNKCLOYSRHCJ-AGUYFDCRSA-NInChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+Synonyms: Sustol | UNII-WZG3J2MCOL | CHEBI:5537 | Z1501485362 | 1-Methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indaz...
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Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 152459-95-5 Compound CID: 5291Formula: C29H31N7O Molecular Weight: 493.6IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-NInChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
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Palonosetron, Antagonist of 5-HT 3ACas#: 135729-61-2 Compound CID: 6337614Formula: C19H24N2O Molecular Weight: 296.42IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-oneSMILES: C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-NInChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1Synonyms: NSC213640 | Palonosetron (INN) | Q-100993 | (S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinol...
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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 7Cas#: 554-57-4 Compound CID: 4100Formula: C5H8N4O3S2 Molecular Weight: 236.3IUPAC Name: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamideSMILES: CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)CInChIKey: FLOSMHQXBMRNHR-UHFFFAOYSA-NInChI: 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)...
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Aripiprazole, Serotonin 2a (5-HT2a) receptor antagonistCas#: 129722-12-9 Compound CID: 60795Formula: C23H27Cl2N3O2 Molecular Weight: 448.39IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)ClInChIKey: CEUORZQYGODEFX-UHFFFAOYSA-NInChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)Synonyms: 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril | Aripiprazole [USAN:INN:BAN] | Aripiprazol...
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Diltiazem, Channel blocker of 5-HT 3A;Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.5;Channel blocker of K v1.7;Channel blockerCas#: 42399-41-7 Compound CID: 39186Formula: C22H26N2O4S Molecular Weight: 414.52IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetateSMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OCInChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-NInChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1Synonyms: diltiazem | NCGC00024309-02 | tetrahydrobenzo | DILTIAZEM [INN] | Diltiazemum (INN-Latin) | [(2S,3S)-5-(2-dimethylami...
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Alosetron, Antagonist of 5-HT 3ACas#: 122852-42-0 Compound CID: 2099Formula: C17H18N4O Molecular Weight: 294.35IUPAC Name: 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-oneSMILES: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3CInChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-NInChI: InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)Synonyms: alosetron|122852-42-0|Lotronex|GR68755|CHEBI:253342|Alosetron (INN)|UNII-13Z9HTH115|A03AE01|13Z9HTH115|1H-Pyrido(4,3-...
