Approved Ligands
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MK-4827 (Niraparib), Poly [ADP-ribose] polymerase-1 inhibitorCas#: 1038915-60-4 Compound CID: 24958200Formula: C19H20N4O Molecular Weight: 320.39IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamideSMILES: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)NInChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-NInChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1Synonyms: 2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide | 1038915-60-4 | STL556264 | LABETALOL [WHO-DD] | DTXCID8068...
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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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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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Ibrutinib (PCI-32765), Tyrosine-protein kinase BTK inhibitorCas#: 936563-96-1 Compound CID: 24821094Formula: C25H24N6O2 Molecular Weight: 440.5IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NInChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1Synonyms: PCI32765 | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one | 1...
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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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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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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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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...
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