小分子和化合物库
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组织蛋白酶抑制剂1CAS号 : 225120-65-0 Compound CID : 44224135分子式: C20H24ClN5O2 分子量: 401.89IUPAC Name: 5-tert-butyl-N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamideSMILES: CC(C)(C)C1=NN(C(=C1)C(=O)NC(CC2=CC(=CC=C2)Cl)C(=O)NCC#N)CInChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-NInChI: InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
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E-64,半胱氨酸蛋白酶抑制剂CAS号 : 66701-25-5 Compound CID : 123985分子式: C15H27N5O5 分子量: 357.41IUPAC Name: (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acidSMILES: CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)OInChIKey: LTLYEAJONXGNFG-DCAQKATOSA-NInChI: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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SF1670,PTEN抑制剂CAS号 : 345630-40-2 Compound CID : 9926586分子式: C19H17NO3 分子量: 307.35IUPAC Name: N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamideSMILES: CC(C)(C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)C2=OInChIKey: VZQDDSYKVYARDW-UHFFFAOYSA-NInChI: InChI=1S/C19H17NO3/c1-19(2,3)18(23)20-11-8-9-13-12-6-4-5-7-14(12)16(21)17(22)15(13)10-11/h4-10H,1-3H3,(H,20,23)
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SID 26681509,人组织蛋白酶L抑制剂CAS号 : 958772-66-2 Compound CID : 16725315分子式: C27H33N5O5S 分子量: 539.65IUPAC Name: tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamateSMILES: CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)CInChIKey: OTIWAYTTYNFEKL-QFIPXVFZSA-NInChI: InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1
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L 006235,组织蛋白酶K抑制剂CAS号 : 294623-49-7 Compound CID : 9912381分子式: C24H30N6O2S 分子量: 466.6IUPAC Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamideSMILES: CN1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NCC#NInChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-NInChI: InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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胃蛋白酶抑制剂 A TFACAS号 : 26305-03-3(free)分子式: C36H64N5O11F3 分子量: 799.9IUPAC Name: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acidSMILES: CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)OInChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-NInChI: 1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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Cathepsin L inhibitor inhibitorCAS号 : 167498-29-5 Compound CID : 10456222分子式: C26H26N2O5 分子量: 446.49IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamateSMILES: C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C=O)NC(=O)OCC3=CC=CC=C3InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-NInChI: InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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Cathepsin Inhibitor 1CAS号 : 225120-65-0(DMSO)分子式: C20H24ClN5O2 分子量: 401.89SMILES: C[N]1N=C(C=C1C(=O)NC(CC2=CC=CC(=C2)Cl)C(=O)NCC#N)C(C)(C)C
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Cruzain-IN-1CAS号 : 1199523-24-4 Compound CID : 44143088分子式: C14H10F2N6 分子量: 300.27IUPAC Name: 6-(3,5-difluoroanilino)-9-ethylpurine-2-carbonitrileSMILES: CCN1C=NC2=C(N=C(N=C21)C#N)NC3=CC(=CC(=C3)F)FInChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-NInChI: InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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巴厘卡提CAS号 : 354813-19-7 Compound CID : 10201696分子式: C23H33N5O2 分子量: 411.54IUPAC Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamideSMILES: CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#NInChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-NInChI: InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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