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合成有机化合物配体

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  1. MC1568,HDAC IIa类抑制剂
    CAS号: 852475-26-4        EC号: 685-051-2
    分子式: C17H15FN2O3        分子量: 314.31
    IUPAC Name: (E)-3-[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
    SMILES: CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F
    InChIKey: QRDAPCMJAOQZSU-KQQUZDAGSA-N
    InChI: 1S/C17H15FN2O3/c1-20-11-12(9-15(20)6-8-17(22)19-23)5-7-16(21)13-3-2-4-14(18)10-13/h2-11,23H,1H3,(H,19,22)/b7-5+,8-6+
  2. KT5720,蛋白激酶A抑制剂
    CAS号: 108068-98-0
    分子式: C32H31N3O5        分子量: 537.6
    IUPAC Name: hexyl (15R,16S,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
    SMILES: CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O
    InChIKey: ZHEHVZXPFVXKEY-RUAOOFDTSA-N
    InChI: 1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/tSee more
  3. KT5823,PKG抑制剂
    CAS号: 126643-37-6
    分子式: C29H25N3O5        分子量: 495.5
    IUPAC Name: methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
    SMILES: CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
    InChIKey: QTYMDECKVKSGSM-YMUMJAELSA-N
    InChI: 1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1
  4. RP 67580,NK1拮抗剂
    CAS号: 135911-02-3        Compound CID : 107686
    分子式: C29H30N2O2        分子量: 438.57
    IUPAC Name: (3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
    SMILES: COC1=CC=CC=C1CC(=N)N2CC3C(C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5
    InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
    InChI: 1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
  5. NVP 2,CDK9抑制剂
    CAS号: 1263373-43-8
    分子式: C27H37ClN6O2        分子量: 513.07
    IUPAC Name: 4-[[[6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile
    SMILES: CC(COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4(CCOCC4)C#N)Cl
    InChIKey: XWQVQSXLXAXOPJ-QNGMFEMESA-N
    InChI: 1S/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,21?/See more
  6. NNC 0640,胰高血糖素和GLP-1受体的负变构调节剂
    CAS号: 307986-98-7
    分子式: C29H31N7O4S        分子量: 573.67
    IUPAC Name: 4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
    SMILES: CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NC3=NNN=N3)C4=CC=C(C=C4)C5CCCCC5
    InChIKey: PPTKULJUDJWTSA-UHFFFAOYSA-N
    InChI: 1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,3See more
  7. Loxiglumide,CCK1拮抗剂
    CAS号: 107097-80-3
    分子式: C21H30Cl2N2O5        分子量: 461.38
    IUPAC Name: 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
    SMILES: CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
    InChIKey: QNQZBKQEIFTHFZ-UHFFFAOYSA-N
    InChI: 1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
  8. LE 135,RARβ拮抗剂
    CAS号: 155877-83-1
    分子式: C29H30N2O2        分子量: 438.56
    IUPAC Name: 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid
    SMILES: CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C
    InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
    InChI: 1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)
  9. GW 583340 二盐酸盐
    CAS号: 1173023-85-2        Compound CID : 16219404
    分子式: C28H25ClFN5O3S2•2HCl        分子量: 671.03
    IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;dihydrochloride
    SMILES: CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.Cl.Cl
    InChIKey: WIMITXDBYLKRKB-UHFFFAOYSA-N
    InChI: 1S/C28H25ClFN5O3S2.2ClH/c1-40(36,37)10-9-31-14-27-35-25(16-39-27)19-5-7-24-22(12-19)28(33-17-32-24)34-21-6-8-26(23(29)13-21)38-15-18-3-2-4-20(30)11-18;;/h2-8,11-13,16-17,31H,9-10,14-15H2,1H3,(H,32,33,See more
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