芪类

3F-MT-45

技术标识符

IUPAC名称

1-cyclohexyl-4-[1-(3-fluorophenyl)-2-phenylethyl]piperazine

SMILES

Fc1cccc(c1)C(N1CCN(CC1)C1CCCCC1)Cc1ccccc1

InChIKey

CGVHPULMBGGZPI-UHFFFAOYSA-N

InChI

1S/C24H31FN2/c25-22-11-7-10-21(19-22)24(18-20-8-3-1-4-9-20)27-16-14-26(15-17-27)23-12-5-2-6-13-23/h1,3-4,7-11,19,23-24H,2,5-6,12-18H2

关联靶标

Mu-type opioid receptor

2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione

技术标识符

IUPAC名称

2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione

SMILES

COc1ccc(cc1OC)/C=C/c1ccccc1N1C(=O)c2c(C1=O)cccc2

InChIKey

MKFOSSOUEAENMG-ACCUITESSA-N

InChI

1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+

关联靶标

Oxysterols receptor LXR-beta

neoceptin-3

技术标识符

IUPAC名称

tert-butyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

SMILES

O=C([C@@H](NC(=O)c1ccc(c(c1)CCc1ccc(cc1)O)N)CCc1ccccc1)OC(C)(C)C

InChIKey

OACODUCFPHHCIH-SANMLTNESA-N

InChI

1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1

关联靶标

Toll-like receptor 4, Lymphocyte antigen 96

hexestrol

技术标识符

IUPAC名称

4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol

SMILES

CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O

InChIKey

PBBGSZCBWVPOOL-UHFFFAOYSA-N

InChI

1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3

关联靶标

Estrogen receptor

benzyl(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)amine

技术标识符

IUPAC名称

benzyl(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)amine

SMILES

C(NCc1ccccc1)COc1ccc(cc1)/C=C/c1ccccc1

InChIKey

JULVVHLOSOWTHY-VAWYXSNFSA-N

InChI

1S/C23H23NO/c1-3-7-20(8-4-1)11-12-21-13-15-23(16-14-21)25-18-17-24-19-22-9-5-2-6-10-22/h1-16,24H,17-19H2/b12-11+

关联靶标

Squalene synthase

[³H]tamoxifen

技术标识符

IUPAC名称

(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

SMILES

CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1

InChIKey

NKANXQFJJICGDU-QPLCGJKRSA-N

InChI

1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

关联靶标

Cytochrome P450 3A4, Cytochrome P450 2B6, Estrogen-related receptor gamma, Estrogen receptor, Emopamil-binding protein-like, Estrogen receptor beta, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase, Multidrug resistance protein 1, Thromboxane-A synthase, Sigma non-opioid intracellular receptor 1, Potassium voltage-gated channel subfamily H member 2, G-protein coupled estrogen receptor 1

LY262691

技术标识符

IUPAC名称

(4S,5R)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide

SMILES

Brc1ccc(cc1)NC(=O)N1NC(=O)[C@H]([C@@H]1c1ccccc1)c1ccccc1

InChIKey

LMUQHXHWJWQXSD-PMACEKPBSA-N

InChI

1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m0/s1

关联靶标

Gastrin/cholecystokinin type B receptor

GlyT1 inhibitor 27a

技术标识符

IUPAC名称

N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

SMILES

Cn1cnc(c1)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](CC2)N1CCC1

InChIKey

BIPXSEJLJGIGOE-RPBOFIJWSA-N

InChI

1S/C26H32N4O3S/c1-29-18-26(27-19-29)34(31,32)28-12-15-33-22-10-8-21-9-11-25(30-13-5-14-30)24(23(21)17-22)16-20-6-3-2-4-7-20/h2-4,6-8,10,17-19,24-25,28H,5,9,11-16H2,1H3/t24-,25+/m1/s1

关联靶标

Sodium- and chloride-dependent glycine transporter 1

DIDS

技术标识符

IUPAC名称

5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

SMILES

S=C=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=C=S

InChIKey

YSCNMFDFYJUPEF-UHFFFAOYSA-N

InChI

1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

关联靶标

Anoctamin-1, Chloride channel protein ClC-Kb, Chloride transport protein 6, H(+)/Cl(-) exchange transporter 7, Chloride channel protein ClC-Ka

4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

技术标识符

IUPAC名称

4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

SMILES

Oc1ccc(c(c1)O)CCc1ccc(cc1O)O

InChIKey

WKIFTWPZTZUMRN-UHFFFAOYSA-N

InChI

1S/C14H14O4/c15-11-5-3-9(13(17)7-11)1-2-10-4-6-12(16)8-14(10)18/h3-8,15-18H,1-2H2

关联靶标

Tyrosinase

2-[(2Z)-2-(1,2-dihydropyrazolo[4,3-b]pyridin-3-ylidene)indol-6-yl]-1-phenylethanone

技术标识符

IUPAC名称

2-[(2Z)-2-(1,2-dihydropyrazolo[4,3-b]pyridin-3-ylidene)indol-6-yl]-1-phenylethanone

SMILES

O=C(c1ccccc1)Cc1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1nccc2

InChIKey

CDVMXMZPDJHSCC-UHFFFAOYSA-N

InChI

1S/C22H16N4O/c27-20(15-5-2-1-3-6-15)12-14-8-9-16-13-19(24-18(16)11-14)22-21-17(25-26-22)7-4-10-23-21/h1-11,13,24H,12H2,(H,25,26)

关联靶标

Tyrosine-protein kinase ITK/TSK

(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)(2-phenylpropyl)amine

技术标识符

IUPAC名称

(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)(2-phenylpropyl)amine

SMILES

CC(c1ccccc1)CNCCOc1ccc(cc1)/C=C/c1ccccc1

InChIKey

WNJQYWRTNXZZRC-OUKQBFOZSA-N

InChI

1S/C25H27NO/c1-21(24-10-6-3-7-11-24)20-26-18-19-27-25-16-14-23(15-17-25)13-12-22-8-4-2-5-9-22/h2-17,21,26H,18-20H2,1H3/b13-12+

关联靶标

Squalene synthase