Approved Ligands
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Baricitinib, Tyrosine-protein kinase JAK2 inhibitorCas#: 1187594-09-7 Compound CID: 44205240Formula: C16H17N7O2S Molecular Weight: 371.42IUPAC Name: 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrileSMILES: CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-NInChI: InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)Synonyms: DB11817 | GTPL7792 | HMS3672M15 | LY3009104 | LY-3009104 | CS-0724 | Z2724205326 | 2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROL...
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Upadacitinib, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2Cas#: 1310726-60-3 Compound CID: 58557659Formula: C17H19F3N6O Molecular Weight: 380.37IUPAC Name: (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamideSMILES: CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)FInChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-NInChI: InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1Synonyms: ABT-494 | (3S,4R)-3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carbo...
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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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Fedratinib (SAR302503, TG101348), Tyrosine-protein kinase JAK2 inhibitorCas#: 936091-26-8 Compound CID: 16722836Formula: C27H36N6O3S Molecular Weight: 524.68IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamideSMILES: CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-NInChI: InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)Synonyms: 7.ALPHA.-METHYLNORETHINDRONE | FEDRATINIB [WHO-DD] | NSC800099 | NSC-800099 | N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrol...
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Tofacitinib, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of protein kinase N1;Inhibitor of tyrosine kinase 2Cas#: 477600-75-2 Compound CID: 9926791Formula: C16H20N6O Molecular Weight: 312.37IUPAC Name: 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrileSMILES: CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#NInChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-NInChI: InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1Synonyms: 1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)- | NSC78235...
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S-Ruxolitinib (INCB018424), Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2Cas#: 941685-37-6 Compound CID: 50878566Formula: C17H18N6 Molecular Weight: 306.37IUPAC Name: (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrileSMILES: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3InChIKey: HFNKQEVNSGCOJV-HNNXBMFYSA-NInChI: InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1Synonyms: AC-30902 | F85017 | HY-50856A | Ruxolitinib S enantiomer | EX-A4005 | 1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-...
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Deucravacitinib (BMS-986165), Tyrosine-protein kinase TYK2 negative allosteric modulatorCas#: 1609392-27-9 Compound CID: 134821691Formula: C20H19D3N8O3 Molecular Weight: 425.46IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamideSMILES: CNC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NN(C=N3)C)NC(=O)C4CC4InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-NInChI: InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3Synonyms: Deucravacitinib | NSC825520 | compound 11 [PMID: 31318208} | EN300-22276121 | Deucravacitinib [USAN] | (BMS-986165) |...
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Filgotinib (GLPG0634), Tyrosine-protein kinase JAK1 inhibitorCas#: 1206161-97-8 Compound CID: 49831257Formula: C21H23N5O3S Molecular Weight: 425.5IUPAC Name: N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamideSMILES: C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-NInChI: InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)Synonyms: AMY3802 | AS-16295 | BCP08496 | N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]...
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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...
