Approved Ligands
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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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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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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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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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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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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...
