α氨基酸及其衍生物

5-oxo-1-2-4-oxadiazol biphenyl

技术标识符

IUPAC名称

(2S)-2-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl-propanoylamino]pentanoic acid

SMILES

CCC[C@H](N(C(=O)CC)Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)C(=O)O

InChIKey

FXELTRKWYHPHAE-IBGZPJMESA-N

InChI

1S/C23H25N3O5/c1-3-7-19(22(28)29)26(20(27)4-2)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)21-24-23(30)31-25-21/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,28,29)(H,24,25,30)/t19-/m0/s1

关联靶标

Type-1 angiotensin II receptor

4-methylhomoibotenic acid

技术标识符

IUPAC名称

2-amino-3-(4-methyl-3-oxo-2,3-dihydro-1,2-oxazol-5-yl)propanoic acid

SMILES

OC(=O)C(Cc1o[nH]c(=O)c1C)N

InChIKey

QQKCZEULAPHDJP-UHFFFAOYSA-N

InChI

1S/C7H10N2O4/c1-3-5(13-9-6(3)10)2-4(8)7(11)12/h4H,2,8H2,1H3,(H,9,10)(H,11,12)

3-iodotyrosine

技术标识符

IUPAC名称

2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

SMILES

OC(=O)C(Cc1ccc(c(c1)I)O)N

InChIKey

UQTZMGFTRHFAAM-UHFFFAOYSA-N

InChI

1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

关联靶标

Tyrosine 3-monooxygenase

2-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}acetic acid

技术标识符

IUPAC名称

2-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}acetic acid

SMILES

COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)NCC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C

InChIKey

CONNCFGSWRVAOP-NFBKMPQASA-N

InChI

1S/C26H31ClN2O8/c1-26(2,14-30)13-29-18-9-8-15(27)10-17(18)23(16-6-5-7-19(35-3)24(16)36-4)37-20(25(29)34)11-21(31)28-12-22(32)33/h5-10,20,23,30H,11-14H2,1-4H3,(H,28,31)(H,32,33)/t20-,23-/m1/s1

关联靶标

Squalene synthase

2-oxothiazolidine-4-carboxylate

技术标识符

IUPAC名称

2-oxo-1,3-thiazolidine-4-carboxylate

SMILES

O=C1SCC(N1)C(=O)[O-]

InChIKey

BMLMGCPTLHPWPY-UHFFFAOYSA-M

InChI

1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/p-1

2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid

技术标识符

IUPAC名称

2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid

SMILES

OC(=O)Cn1c(nc2c1c(Br)c(Br)c(c2Br)Br)N(C)C

InChIKey

PHAOTASRLQMKBE-UHFFFAOYSA-N

InChI

1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)

关联靶标

Casein kinase II subunit alpha', Casein kinase II subunit alpha

2-[2-(2,6-dichlorophenyl)ethyl]-4-[(6-fluoro-1H-indol-2-yl)methyl]-5H-1,3-thiazole-4-carboxylic acid

技术标识符

IUPAC名称

2-[2-(2,6-dichlorophenyl)ethyl]-4-[(6-fluoro-1H-indol-2-yl)methyl]-5H-1,3-thiazole-4-carboxylic acid

SMILES

Fc1ccc2c(c1)[nH]c(c2)CC1(CSC(=N1)CCc1c(Cl)cccc1Cl)C(=O)O

InChIKey

FHXPZYVYXRJXQI-UHFFFAOYSA-N

InChI

1S/C21H17Cl2FN2O2S/c22-16-2-1-3-17(23)15(16)6-7-19-26-21(11-29-19,20(27)28)10-14-8-12-4-5-13(24)9-18(12)25-14/h1-5,8-9,25H,6-7,10-11H2,(H,27,28)

关联靶标

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1

2-amino-N-(1-cyano-2-phenylethyl)acetamide

技术标识符

IUPAC名称

2-amino-N-(1-cyano-2-phenylethyl)acetamide

SMILES

NCC(=O)NC(Cc1ccccc1)C#N

InChIKey

QLVGHFBUSGYCCG-UHFFFAOYSA-N

InChI

1S/C11H13N3O/c12-7-10(14-11(15)8-13)6-9-4-2-1-3-5-9/h1-5,10H,6,8,13H2,(H,14,15)

关联靶标

Dipeptidyl peptidase 1

2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide

技术标识符

IUPAC名称

2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide

SMILES

Oc1cccc(c1)C(C(=O)N)NC1=C(C(=O)C1=O)Nc1ccncc1

InChIKey

GPXKVULNYYNGDP-UHFFFAOYSA-N

InChI

1S/C17H14N4O4/c18-17(25)12(9-2-1-3-11(22)8-9)21-14-13(15(23)16(14)24)20-10-4-6-19-7-5-10/h1-8,12,21-22H,(H2,18,25)(H,19,20)

关联靶标

Rho-associated protein kinase 1, cAMP-dependent protein kinase type I-alpha regulatory subunit, cAMP-dependent protein kinase type II-alpha regulatory subunit, cAMP-dependent protein kinase catalytic subunit beta, cAMP-dependent protein kinase catalytic subunit gamma, Ribosomal protein S6 kinase alpha-1, MAP kinase-activated protein kinase 2, Serine/threonine-protein kinase Chk1, Casein kinase I isoform gamma-1, cAMP-dependent protein kinase type I-beta regulatory subunit, cAMP-dependent protein kinase type II-beta regulatory subunit, cAMP-dependent protein kinase catalytic subunit alpha

2-amino-3-sulfinopropanoic acid

技术标识符

IUPAC名称

2-amino-3-sulfinopropanoic acid

SMILES

OS(=O)CC(C(=O)O)N

InChIKey

ADVPTQAUNPRNPO-UHFFFAOYSA-N

InChI

1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)

2,4-epi-neodysiherbaine

技术标识符

IUPAC名称

(2R,6S,7S)-2-[(2R)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-hexahydro-2H-furo[3,2-b]pyran-2-carboxylate

SMILES

[O-]C(=O)[C@@H](C[C@@]1(CC2C(O1)[C@@H](O)[C@H](CO2)O)C(=O)[O-])[NH3+]

InChIKey

NRTJEXLNSCGBJU-LUHIGIFZSA-M

InChI

1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/p-1/t4-,5+,6?,7+,8?,11-/m1/s1

关联靶标

Glutamate receptor ionotropic, kainate 1, Glutamate receptor ionotropic, kainate 2

1-benzyl-APDC

技术标识符

IUPAC名称

4-amino-1-(phenylmethyl)pyrrolidine-2,4-dicarboxylic acid

SMILES

OC(=O)[C@H]1C[C@](CN1Cc1ccccc1)(N)C(=O)O

InChIKey

LYCSUAGKQMUTBR-ZWNOBZJWSA-N

InChI

1S/C13H16N2O4/c14-13(12(18)19)6-10(11(16)17)15(8-13)7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19)/t10-,13-/m1/s1

关联靶标

Metabotropic glutamate receptor 6