小分子和化合物库
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Thalidomide-O-COOHCAS号: 1061605-21-7 Compound CID : 25015436分子式: C15H12N2O7 分子量: 332.26IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acidSMILES: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)OInChIKey: ZVWIXIGBWIEDFO-UHFFFAOYSA-NInChI: 1S/C15H12N2O7/c18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20/h1-3,8H,4-6H2,(H,19,20)(H,16,18,21)
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DREADD 激动剂 21 二盐酸盐CAS号: 2250025-92-2分子式: C17H18N4·2HCl 分子量: 351.27IUPAC Name: 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine;dihydrochlorideSMILES: C1CN(CCN1)C2=NC3=CC=CC=C3NC4=CC=CC=C42.Cl.ClInChIKey: SETCOPAXYQJWKI-UHFFFAOYSA-NInChI: 1S/C17H18N4.2ClH/c1-2-6-14-13(5-1)17(21-11-9-18-10-12-21)20-16-8-4-3-7-15(16)19-14;;/h1-8,18-19H,9-12H2;2*1H
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(+)-JQ1,BET溴结构域抑制剂CAS号: 1268524-70-4分子式: C23H25ClN4O2S 分子量: 456.99IUPAC Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetateSMILES: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)CInChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-NInChI: 1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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I-BET762,的BRD抑制剂CAS号: 1260907-17-2分子式: C22H22ClN5O2 分子量: 423.9IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamideSMILES: CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)CInChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-NInChI: 1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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基于吉非替尼的 PROTAC 3CAS号: 2230821-27-7 Compound CID : 135156947分子式: C47H57ClFN7O8S 分子量: 934.52IUPAC Name: See moreSMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)OInChIKey: NICKHWYZMNLEPJ-TZSMONEZSA-NInChI: See more
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BAZ2-ICR,BAZ2抑制剂CAS号: 1665195-94-7分子式: C20H19N7 分子量: 357.41IUPAC Name: 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzonitrileSMILES: CN1C=C(C=N1)CCN2C=NC(=C2C3=CC=C(C=C3)C#N)C4=CN(N=C4)CInChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-NInChI: 1S/C20H19N7/c1-25-12-16(10-23-25)7-8-27-14-22-19(18-11-24-26(2)13-18)20(27)17-5-3-15(9-21)4-6-17/h3-6,10-14H,7-8H2,1-2H3
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AT 1,是由von Hippel-Lindau配体和BRD4配体相连的PROTACCAS号: 2098836-45-2 Compound CID : 124201841分子式: C48H58ClN9O5S3 分子量: 972.68IUPAC Name: See moreSMILES: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)CInChIKey: SQNZDYHMCMIGGV-TZPPCSJFSA-NInChI: See more
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ARCC 4,雄激素受体降解剂CAS号: 1973403-00-7 Compound CID : 154701569分子式: C₅₃H₅₆F₃N₇O₇S₂ 分子量: 1024.18IUPAC Name: See moreSMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCCCOC4=CC=C(C=C4)C5=CC=C(C=C5)N6C(=S)N(C(=O)C6(C)C)C7=CC(=C(C=C7)C#N)C(F)(F)F)O.OInChIKey: NBHWEDHRTGEGEB-VKZLHUHRSA-NInChI: See more
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