Approved Ligands
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Dasatinib, Bcr/Abl fusion proteinCas#: 302962-49-8 Compound CID: 3062316Formula: C22H26ClN7O2S Molecular Weight: 488.01IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-NInChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)Synonyms: BMS 354825 | AR-270/43507994 | Dasatinib (JAN/INN) | HMS3744C11 | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHY...
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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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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
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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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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...
