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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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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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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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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Acetazolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 13;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 4;Inhibitor of carbonic anhydrase 7Cas#: 59-66-5 Compound CID: 1986Formula: C4H6N4O3S2 Molecular Weight: 222.25IUPAC Name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamideSMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)NInChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-NInChI: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)Synonyms: 1jd0 | DTXSID7022544 | Glupax | 1zsb | Acetazolamida | Acetazolamide (AAZ) | ACETAZOLAMIDE (EP IMPURITY) | SR-0100000...
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BMS-927711, Calcitonin gene-related peptide type 1 receptor antagonistCas#: 1289023-67-1 Compound CID: 51049968Formula: C28H28F2N6O3 Molecular Weight: 534.56IUPAC Name: [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylateSMILES: C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-NInChI: InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1Synonyms: F0722-0740 | SCHEMBL80799 | W-107611 | C28H28F2N6O3 | SCHEMBL1670580 | DTXSID70156003 | EX-A1922 | EN300-18167173 | B...
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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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(±)-Sulpiride, Dopamine D2 receptor antagonistCas#: 15676-16-1 Compound CID: 5355Formula: C15H23N3O4S Molecular Weight: 341.43IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamideSMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OCInChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-NInChI: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)Synonyms: sulpiride|15676-16-1|Sulpyrid|Dolmatil|Sulpirid|Aiglonyl|(+/-)-Sulpiride|Dogmatil|Dobren|Dogmatyl|Guastil|Miradol|Mir...
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Brinzolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7Cas#: 138890-62-7 Compound CID: 68844Formula: C12H21N3O5S3 Molecular Weight: 383.51IUPAC Name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamideSMILES: CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOCInChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-NInChI: 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/s1Synonyms: Azopt | Brinzolamide | AL-4862 | (4R)-4-(ethylamino)-2-(3-methoxypropy1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-su...
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Chlorthalidone, Thiazide-sensitive sodium-chloride cotransporter inhibitorCas#: 77-36-1 Compound CID: 2732Formula: C14H11ClN2O4S Molecular Weight: 338.77IUPAC Name: 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamideSMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)OInChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-NInChI: 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] |...
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L-Adrenaline, Adrenergic receptor agonistCas#: 51-43-4 Compound CID: 5816Formula: C9H13NO3 Molecular Weight: 183.20IUPAC Name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diolSMILES: CNCC(C1=CC(=C(C=C1)O)O)OInChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-NInChI: 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/s1Synonyms: Primatene Mist | l-Adrenaline | (-)-Epinephrine | adrenaline | Epinefrina | Renoform | Adrenalin | Epirenan | Adrenal...
