小分子和化合物库
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VU 0365114,M5受体的正变构调节剂CAS号: 1208222-39-2 Compound CID : 45281794分子式: C22H14F3NO3 分子量: 397.35IUPAC Name: 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dioneSMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=OInChIKey: SPBGRXOPAXZSER-UHFFFAOYSA-NInChI: 1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
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VH 298,VHL的抑制剂CAS号: 2097381-85-4 Compound CID : 122199236分子式: C27H33N5O4S 分子量: 523.65IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamideSMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)OInChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-NInChI: See more
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Veliparib dihydrochloride,PARP-1和-2抑制剂CAS号: 912445-05-7 Compound CID : 45480520分子式: C13H16N4O•2HCl 分子量: 317.21IUPAC Name: 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide;dihydrochlorideSMILES: CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N.Cl.ClInChIKey: DSBSVDCHFMEYBX-FFXKMJQXSA-NInChI: 1S/C13H16N4O.2ClH/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12;;/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17);2*1H/t13-;;/m1../s1
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AMPA ReceptorsCAS号: 875927-64-3分子式: C17H19FN2O2S 分子量: 334.41IUPAC Name: N-[(2R)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamideSMILES: CC(C)S(=O)(=O)NC1CC2=C(C1)C=C(C=C2)C3=CN=C(C=C3)FInChIKey: QXQSUBKWSHMXDP-MRXNPFEDSA-NInChI: 1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m1/s1
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UNC 2881,Mer激酶抑制剂CAS号: 1493764-08-1 Compound CID : 71721525分子式: C25H33N7O2 分子量: 463.58IUPAC Name: 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(4-imidazol-1-ylphenyl)methyl]pyrimidine-5-carboxamideSMILES: CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCC3=CC=C(C=C3)N4C=CN=C4InChIKey: NPVXOWLPOFYACO-UHFFFAOYSA-NInChI: 1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)
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UCLA GP130 2,gp130激动剂CAS号: 339303-87-6 Compound CID : 623055分子式: C15H11FN2S 分子量: 270.32IUPAC Name: N-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-amineSMILES: C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)FInChIKey: RSKMQDIAPGOWDL-UHFFFAOYSA-NInChI: 1S/C15H11FN2S/c16-12-6-8-13(9-7-12)17-15-18-14(10-19-15)11-4-2-1-3-5-11/h1-10H,(H,17,18)
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UCB 35625,CCR1和CCR3拮抗剂CAS号: 202796-42-7 Compound CID : 6918496分子式: C30H37Cl2IN2O2 分子量: 655.44IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodideSMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-NInChI: 1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
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UC 112,IAP和XIAP抑制剂CAS号: 383392-66-3 Compound CID : 3426979分子式: C22H24N2O2 分子量: 348.44IUPAC Name: 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-olSMILES: C1CCN(C1)CC2=CC(=C3C=CC=NC3=C2O)COCC4=CC=CC=C4InChIKey: LTGLGIQQZXSLLF-UHFFFAOYSA-NInChI: 1S/C22H24N2O2/c25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h1-3,6-10,13,25H,4-5,11-12,14-16H2
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UBP 301,红藻氨酸拮抗剂CAS号: 569371-10-4 Compound CID : 6604913分子式: C15H14IN3O6 分子量: 459.20IUPAC Name: 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acidSMILES: C1=CC(=CC=C1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)I)C(=O)OInChIKey: JHSYCOCOIYSZGI-NSHDSACASA-NInChI: 1S/C15H14IN3O6/c16-10-6-18(7-11(17)14(23)24)15(25)19(12(10)20)5-8-1-3-9(4-2-8)13(21)22/h1-4,6,11H,5,7,17H2,(H,21,22)(H,23,24)/t11-/m0/s1
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TTP 22,CK2抑制剂CAS号: 329907-28-0 Compound CID : 1536915分子式: C16H14N2O2S2 分子量: 330.42IUPAC Name: 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acidSMILES: CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCCC(=O)OInChIKey: RAOULLCLLOGTDA-UHFFFAOYSA-NInChI: 1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
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TRPV3 74a,TRPV3拮抗剂CAS号: 1432051-63-2分子式: C17H17F3N2O2 分子量: 338.32IUPAC Name: 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethyl)pyridin-2-yl]cyclobutan-1-olSMILES: CC1(CC(C1)(C2=NC=CC(=C2)C(F)(F)F)C(C3=CC=CC=N3)O)OInChIKey: MTJXDHFAWXGXIN-QQFBHYJXSA-NInChI: 1S/C17H17F3N2O2/c1-15(24)9-16(10-15,14(23)12-4-2-3-6-21-12)13-8-11(5-7-22-13)17(18,19)20/h2-8,14,23-24H,9-10H2,1H3/t14-,15?,16?/m1/s1
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