α氨基酸及其衍生物

N-arachidonyl-D-alanine

技术标识符

IUPAC名称

(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]amino}propanoic acid

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN[C@@H](C(=O)O)C

InChIKey

ZMBYGVKXTACGHR-FQPARAGTSA-N

InChI

1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h7-8,10-11,13-14,16-17,22,24H,3-6,9,12,15,18-21H2,1-2H3,(H,25,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1

N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide

技术标识符

IUPAC名称

N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide

SMILES

CC(=O)N[C@H](C(=O)N1CCN(CC1)c1nc(nc2c1cccc2)c1ccccn1)Cc1ccccc1

InChIKey

NHHPRDYQOKYIBK-VWLOTQADSA-N

InChI

1S/C28H28N6O2/c1-20(35)30-25(19-21-9-3-2-4-10-21)28(36)34-17-15-33(16-18-34)27-22-11-5-6-12-23(22)31-26(32-27)24-13-7-8-14-29-24/h2-14,25H,15-19H2,1H3,(H,30,35)/t25-/m0/s1

关联靶标

Methionine aminopeptidase 1

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide

技术标识符

IUPAC名称

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide

SMILES

O=C(C(c1ccccc1)NC1CC1)Nc1cc2cc[nH]c(=O)c2cc1Cl

InChIKey

SKYALJGMRAGHEN-UHFFFAOYSA-N

InChI

1S/C20H18ClN3O2/c21-16-11-15-13(8-9-22-19(15)25)10-17(16)24-20(26)18(23-14-6-7-14)12-4-2-1-3-5-12/h1-5,8-11,14,18,23H,6-7H2,(H,22,25)(H,24,26)

关联靶标

Rho-associated protein kinase 2, Rho-associated protein kinase 1, Serine/threonine-protein kinase Nek7, Serine/threonine-protein kinase Nek6

MSOPPE

技术标识符

IUPAC名称

2-amino-3-(hydroxy-(phenoxy)phosphoryl)oxy-2-methylpropanoic acid

SMILES

OC(=O)C(COP(=O)(Oc1ccccc1)O)(N)C

InChIKey

GBCGDIQJCHNFKA-UHFFFAOYSA-N

InChI

1S/C10H14NO6P/c1-10(11,9(12)13)7-16-18(14,15)17-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)(H,14,15)

关联靶标

Metabotropic glutamate receptor 7

MSVIII-19

技术标识符

IUPAC名称

(2R,3aR,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-hexahydro-2H-furo[3,2-b]pyran-2-carboxylate

SMILES

[O-]C(=O)[C@H](C[C@]1(O[C@H]2[C@@H](C1)OCCC2)C(=O)[O-])[NH3+]

InChIKey

RZIYCCQNKHONBB-PRKAOEEVSA-M

InChI

1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/p-1/t6-,7+,8+,11+/m0/s1

关联靶标

Glutamate receptor ionotropic, kainate 1

MRK-1

技术标识符

IUPAC名称

(2R)-2-[[(1R,3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

SMILES

CCn1nc(cc1C1CCN(CC1)C[C@H]1C[C@@H](C[C@@H]1c1cccc(c1)F)N([C@@H](C(=O)O)C(C)C)C)Cc1ccccc1

InChIKey

ZTENZJJCFACIAK-ADWVOTLJSA-N

InChI

1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-显示更多

关联靶标

C-C chemokine receptor type 5

LY303336

技术标识符

IUPAC名称

(2S,4S)-4-(4-carboxyphenoxy)-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

SMILES

CCCCCC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(=O)O)n1cnc(c1)NC(=O)c1ccccc1S(=O)(=O)O

InChIKey

HHFYOGBTLFTWQX-QTJGBDASSA-N

InChI

1S/C30H34N4O10S/c1-2-3-4-5-9-23(33-17-26(31-18-33)32-27(35)22-8-6-7-10-25(22)45(41,42)43)28(36)34-16-21(15-24(34)30(39)40)44-20-13-11-19(12-14-20)29(37)38/h6-8,10-14,17-18,21,23-24H,2-5,9,15-16H2,1H3,显示更多

关联靶标

Type-1 angiotensin II receptor

LY466195

技术标识符

IUPAC名称

6-[(2-carboxy-4,4-difluoropyrrolidin-1-yl)methyl]-decahydroisoquinoline-3-carboxylic acid

SMILES

OC(=O)C1NCC2C(C1)CC(CC2)CN1CC(CC1C(=O)O)(F)F

InChIKey

OXQXJYQSWZFDBB-UHFFFAOYSA-N

InChI

1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)

关联靶标

Glutamate receptor ionotropic, kainate 1

LY389795

技术标识符

IUPAC名称

(4S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

SMILES

OC(=O)[C@H]1C2C1[C@](CS2)(N)C(=O)O

InChIKey

QBHIOYZCUZBIEN-RSWQVWFLSA-N

InChI

1S/C7H9NO4S/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3?,4?,7+/m1/s1

关联靶标

Metabotropic glutamate receptor 2, Metabotropic glutamate receptor 3

LY395756

技术标识符

SMILES

C[C@@H]1C[C@@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(N)C(=O)O

InChIKey

BQVZICWQBFTOJX-QNDZYWSYSA-N

InChI

1S/C9H13NO4/c1-3-2-9(10,8(13)14)6-4(3)5(6)7(11)12/h3-6H,2,10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+,6+,9+/m1/s1

关联靶标

Metabotropic glutamate receptor 2, Metabotropic glutamate receptor 3

MI-23

技术标识符

SMILES

O=C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cc(F)cc(c1)F)C[C@@H]1CCNC1=O

InChIKey

ZUAZJPLYYVHKFN-NAFADOBPSA-N

InChI

1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20-,22-/m0显示更多

MI-09

技术标识符

IUPAC名称

(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-{2-[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES

O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)COc1ccc(cc1)OC(F)(F)F

InChIKey

RBWMYPKAPIYTJQ-VMBFOHBNSA-N

InChI

1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,显示更多