α氨基酸及其衍生物

LY301875

技术标识符

IUPAC名称

(2S,4S)-4-(4-carboxyphenoxy)-1-[(2S)-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-XWGVYQGASA-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

LS-192629

技术标识符

IUPAC名称

(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide

SMILES

CO/N=C/1\CN([C@@H](C1)C(=O)NC[C@H](c1ccccc1)O)C(=O)c1ccc(cc1)c1ccccc1C

InChIKey

IBXGJPAYWMFXSF-UEEONYLUSA-N

InChI

1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)/b30-23-/t25-,26+/m0/s1

关联靶标

Vasopressin V1a receptor, Oxytocin receptor

LY233536

技术标识符

IUPAC名称

(3R,4aS,6R,8aS)-6-(1H-1,2,3,4-tetrazol-5-ylmethyl)-decahydroisoquinoline-3-carboxylic acid

SMILES

OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)C[C@@H](CC2)Cc1nnn[nH]1

InChIKey

ACTONBBIVMTUAJ-DOLQZWNJSA-N

InChI

1S/C12H19N5O2/c18-12(19)10-5-9-3-7(1-2-8(9)6-13-10)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)/t7-,8-,9+,10-/m1/s1

K777

技术标识符

IUPAC名称

N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

SMILES

CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1

InChIKey

VZSXPUDQSLKVIR-JDXGNMNLSA-N

InChI

1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1

关联靶标

Cathepsin L1, Cathepsin S, Cathepsin K, Cathepsin B

KC-12615

技术标识符

IUPAC名称

(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid

SMILES

OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)NC(=O)C1(CCCC1)C[C@H](C(=O)O)CCc1ccccc1

InChIKey

RSRHEOWMSRYTNB-PKTZIBPZSA-N

InChI

1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)/t22-,23+/m1/s1

关联靶标

Endothelin-converting enzyme 1, Neprilysin

K-604

技术标识符

IUPAC名称

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

SMILES

CSc1cc(C)nc(c1NC(=O)CN1CCN(CC1)CCSc1nc2c([nH]1)cccc2)SC

InChIKey

VGGMTOYKEDKFLN-UHFFFAOYSA-N

InChI

1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)

关联靶标

Sterol O-acyltransferase 1, Acetyl-CoA acetyltransferase, cytosolic, Acetyl-CoA acetyltransferase, mitochondrial

GW7845

技术标识符

IUPAC名称

(2S)-2-[(2-methoxycarbonylphenyl)amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

SMILES

COC(=O)c1ccccc1N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChIKey

KEGOAFNIGUBYHZ-SANMLTNESA-N

InChI

1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1

关联靶标

Peroxisome proliferator-activated receptor gamma

His-Leu-lopinavir

技术标识符

SMILES

CC(CC(CC(=O)O[C@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)Cc1ccccc1)NC(=O)CC(Cc1c[nH]cn1)N)C

InChIKey

CNRARJITWNMDCM-XGZCXRAPSA-N

InChI

1S/C51H70N8O7/c1-33(2)23-40(56-45(60)27-39(52)26-42-30-53-32-55-42)29-47(62)66-44(43(25-38-19-11-8-12-20-38)58-46(61)31-65-49-35(5)15-13-16-36(49)6)28-41(24-37-17-9-7-10-18-37)57-50(63)48(34(3)4)59-22显示更多

GDC-0334

技术标识符

IUPAC名称

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide

SMILES

C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)NCC3=CC(=NC=C3C(F)(F)F)C4=CN=C(N=C4)C(F)(F)F)F

InChIKey

RGXNECXVRZKGGH-UOXRKKOCSA-N

InChI

1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1

关联靶标

Transient receptor potential cation channel subfamily A member 1

GC-376

技术标识符

IUPAC名称

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

SMILES

CC(C[C@@H](C(=O)N[C@H](C(S(=O)(=O)O)O)CC1CCNC1=O)NC(=O)OCc1ccccc1)C

InChIKey

BSPZFJDYQHDZNR-ASPXRTSYSA-N

InChI

1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17-,2显示更多

关联靶标

Cathepsin L1, Cathepsin K, Calpain-1 catalytic subunit

GLPG0974

技术标识符

IUPAC名称

4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid

SMILES

OC(=O)CCCN(C(=O)[C@@]1(C)CCN1C(=O)c1csc2c1cccc2)Cc1cccc(c1)Cl

InChIKey

MPMKMQHJHDHPBE-RUZDIDTESA-N

InChI

1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1

关联靶标

Free fatty acid receptor 2

DAPK inhibitor 13

技术标识符

IUPAC名称

(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

SMILES

O=C1OC(=N/C/1=C/c1cccnc1)c1ccc(c(c1)C)Br

InChIKey

AIDLMCGWDDGYCV-RIYZIHGNSA-N

InChI

1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8+

关联靶标

Death-associated protein kinase 3