G蛋白偶联受体(GPCR)
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盐酸美普他酚CAS号 : 59263-76-2分子式: C15H23NO·HCl 分子量: 269.81IUPAC Name: 3-(3-ethyl-1-methylazepan-3-yl)phenol;hydrochlorideSMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.ClInChIKey: MPJUSISYVXABBH-UHFFFAOYSA-NInChI: InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H
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盐酸丙替林分子式: C19H22ClN 分子量: 299.838IUPAC Name: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochlorideSMILES: CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.ClInChIKey: OGQDIIKRQRZXJH-UHFFFAOYSA-NInChI: InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H
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噻托溴铵一水合物CAS号 : 139404-48-1 Compound CID : 11431811分子式: C19H22BrNO4S2·H2O 分子量: 490.43IUPAC Name: [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrateSMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]InChIKey: MQLXPRBEAHBZTK-KFEMZTBUSA-MInChI: InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11?,12-,13+,16-,17+;;
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vismodegib(GDC-0449)CAS号 : 879085-55-9 Compound CID : 24776445分子式: C19H14Cl2N2O3S 分子量: 421.31IUPAC Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamideSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)ClInChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-NInChI: InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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巴多昔芬CAS号 : 198481-32-2分子式: C30H34N2O3 分子量: 470.6IUPAC Name: 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-olSMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)OInChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-NInChI: InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
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盐酸去甲咪嗪CAS号 : 58-28-6分子式: C18H23ClN2 分子量: 302.84IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;hydrochlorideSMILES: CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31.ClInChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H
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苦玄参苷 IACAS号 : 97230-47-2 Compound CID : 91884878分子式: C41H62O13 分子量: 762.928IUPAC Name: (2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-oneSMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)OInChIKey: WPXIIGGPWPYUSJ-CUXXYAFUSA-NInChI: InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19-,21+,22+,23+,25-,28+,29-,30-,31+,32+,33+,34-,35-,36-,38-,39+,40-,41-/m0/s1
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去甲文拉法辛琥珀酸一水合物CAS号 : 386750-22-7分子式: C16H25NO2.C4H6O4.H2O 分子量: 399.48IUPAC Name: butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrateSMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.OInChIKey: PWPDEXVGKDEKTE-UHFFFAOYSA-NInChI: InChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
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孤啡肽FQ(1-11)(TFA)CAS号 : 178249-41-7(free) Compound CID : 10653748分子式: C49H75N15O14(free) 分子量: 1098.20(free)IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acidSMILES: CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)OInChIKey: BBTOUBACUUPBRQ-KCKZSKPYSA-NInChI: InChI=1S/C49H75N15O14/c1-27(41(70)61-34(18-12-20-54-49(52)53)43(72)62-33(17-10-11-19-50)44(73)63-36(26-65)46(75)59-28(2)48(77)78)58-38(68)25-57-47(76)40(29(3)66)64-45(74)35(22-31-15-8-5-9-16-31)60-39(69)24-55-37(67)23-56-42(71)32(51)21-30-13-6-4-7-14-30/h4-9,13-16,27-29,32-36,40,65-66H,10-12,17-26,50-51H2,1-3H3,(H,55,67)(H,56,71)(H,57,76)(H,58,68)(H,59,75)(H,60,69)(H,61,70)(H,62,72)(H,63,73)(H,64,74)(H,77,78)(H4,52,53,54)/t27-,28-,29+,32-,33-,34-,35-,36-,40-/m0/s1