Approved Ligands
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Romidepsin (FK228, Depsipeptide), Histone deacetylase inhibitorCas#: 128517-07-7 Compound CID: 5352062Formula: C24H36N4O6S2 Molecular Weight: 540.7IUPAC Name: (1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentoneSMILES: CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)CInChIKey: OHRURASPPZQGQM-GCCNXGTGSA-NInChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1Synonyms: Methoxiphenadrinum | Depsipeptide | DEPSIPEPTIDE [WHO-DD] | Romidepsin (FK228) | Chromadax | L-Valine,3-didehydro-2- ...
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Chidamide impurity, Inhibitor of histone deacetylase 1Cas#: 743420-02-2 Compound CID: 9800555Formula: C22H19FN4O2 Molecular Weight: 390.41IUPAC Name: N-(2-amino-5-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamideSMILES: C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)NInChIKey: WXHHICFWKXDFOW-BJMVGYQFSA-NInChI: InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+Synonyms: HDAC-IN-7 | HBI-8000;CS-055 | N-(2-amino-5-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide |...
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Vorinostat (SAHA, MK0683), Histone deacetylase 2 inhibitorCas#: 149647-78-9 Compound CID: 5311Formula: C14H20N2O3 Molecular Weight: 264.32IUPAC Name: N'-hydroxy-N-phenyloctanediamideSMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NOInChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-NInChI: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)Synonyms: SAHA | MK0683 | BCPP000018 | SHH | BV164560 | AC-1923 | HSDB 7930 | N1-hydroxy-N8-phenyloctanediamide | N1-hydroxy-N8...
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Donepezil hydrochloride monohydrate, Inhibitor of acetylcholinesterase (Cartwright blood group)Cas#: 120014-06-4 Compound CID: 3152Formula: C24H29NO3 · HCl · H2O Molecular Weight: 433.97IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-oneSMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OCInChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-NInChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3Synonyms: NSC 737535 | DONEPEZIL [MI] | (RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE | 8SSC91326P | SCHEMBL82...
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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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Rivastigmine, Cholinesterases; ACHE & BCHE inhibitorCas#: 123441-03-2 Compound CID: 77991Formula: C14H22N2O2 Molecular Weight: 250.34IUPAC Name: [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamateSMILES: CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)CInChIKey: XSVMFMHYUFZWBK-NSHDSACASA-NInChI: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1Synonyms: AC-8250 | rivastigmine hexal | Rivastigmine impurity D | SR-05000001475 | SR-05000001475-2 | BDBM10620 | Carbamic aci...
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1,2,3,4-Tetrahydroacridin-9-amine, Inhibitor of acetylcholinesterase (Cartwright blood group);Inhibitor of butyrylcholinesterase;Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptorCas#: 321-64-2 Compound CID: 1935Formula: C13H14N2 Molecular Weight: 198.26IUPAC Name: 1,2,3,4-tetrahydroacridin-9-amineSMILES: C1CCC2=NC3=CC=CC=C3C(=C2C1)NInChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-NInChI: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)Synonyms: Acridine, 9-amino-1,2,3,4-tetrahydro- | KBioGR_001337 | NCGC00015054-06 | SY138494 | Tetrahydroaminoacridine | Acridi...
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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...
