二肽

ficellomycin

技术标识符

IUPAC名称

2-[(2-amino-3-methylbutanoyl)amino]-2-[4-(diaminomethylideneamino)-1-azabicyclo[3.1.0]hexan-2-yl]acetic acid

SMILES

OC(=O)C(C1CC(C2N1C2)N=C(N)N)NC(=O)C(C(C)C)N

InChIKey

DGIHWRUPUISVIZ-UHFFFAOYSA-N

InChI

1S/C13H24N6O3/c1-5(2)9(14)11(20)18-10(12(21)22)7-3-6(17-13(15)16)8-4-19(7)8/h5-10H,3-4,14H2,1-2H3,(H,18,20)(H,21,22)(H4,15,16,17)

feldamycin

技术标识符

IUPAC名称

3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoic acid

SMILES

CNC(C(=O)NC(C(NC(C(=O)O)Cc1cnc[nH]1)C)C(=O)O)Cc1cnc[nH]1

InChIKey

LUOBEJSTJAVJPL-UHFFFAOYSA-N

InChI

1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24-15(25)12(18-2)3-10-5-19-7-21-10/h5-9,12-14,18,23H,3-4H2,1-2H3,(H,19,21)(H,20,22)(H,24,25)(H,26,27)(H,28,29)

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

技术标识符

SMILES

O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)C[C@@H]1CCNC1=O)CC(C)C)C(C)C)OCc1ccccc1

InChIKey

KSCRVOKQPYZBHZ-IXPOFIJOSA-N

InChI

1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,4显示更多

bis-triazole derivative 10

技术标识符

SMILES

O=C([C@H]1NC(=O)[C@@H](Cc2nnn(c2)Cc2cc(Cn3cc(C1)nn3)ccc2)NS(=O)(=O)Cc1ccccc1)NCc1ccc(cc1)C(=N)N

InChIKey

BKSCOHJNKDJECO-XZWHSSHBSA-N

InChI

1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18显示更多

关联靶标

Coagulation factor X, Plasminogen, Plasma kallikrein

alpha-ketothiazole analogue 36

技术标识符

IUPAC名称

(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

SMILES

O=C(N[C@@H](c1ccc(cc1)Br)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCN=C(N)N)C(C)C)CCCNC(=O)N

InChIKey

BGBJLVHKOHYLME-MNAPGUCWSA-N

InChI

1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)显示更多

关联靶标

Coagulation factor XI

[³H]relcovaptan

技术标识符

IUPAC名称

(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl]pyrrolidine-2-carboxamide

SMILES

COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(O)c1ccccc1Cl)Cl

InChIKey

CEBYCSRFKCEUSW-NAYZPBBASA-N

InChI

1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,显示更多

关联靶标

Vasopressin V1a receptor

[4-[(E)-4-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl] dihydrogen phosphate

技术标识符

IUPAC名称

[4-[(E)-4-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl] dihydrogen phosphate

SMILES

Ic1ccc(cc1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)/C=C(/c1ccc(cc1)OP(=O)(O)O)\C)c1ccccc1

InChIKey

CGLGRSOJPUXNFA-YVXBOAIISA-N

InChI

1S/C33H37IN3O7P/c1-22(23-12-18-27(19-13-23)44-45(41,42)43)21-29(38)35-30(33(2,3)4)32(40)36-20-8-11-28(36)31(39)37(25-9-6-5-7-10-25)26-16-14-24(34)15-17-26/h5-7,9-10,12-19,21,28,30H,8,11,20H2,1-4H3,(H,显示更多

关联靶标

Signal transducer and activator of transcription 6

TIPPψ

技术标识符

IUPAC名称

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

SMILES

Oc1ccc(cc1)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1CN[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)N

InChIKey

RPKMHCAOERKVEC-DYTOPAQESA-N

InChI

1S/C37H40N4O5/c38-32(19-27-15-17-31(42)18-16-27)36(44)41-24-29-14-8-7-13-28(29)22-30(41)23-39-33(20-25-9-3-1-4-10-25)35(43)40-34(37(45)46)21-26-11-5-2-6-12-26/h1-18,30,32-34,39,42H,19-24,38H2,(H,40,43显示更多

关联靶标

Delta-type opioid receptor

SL422

技术标识符

SMILES

CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@@H]([C@H](C(=O)N1)CC(C)C)C(=O)NO

InChIKey

HFAGTNGCAZYYLZ-OTWHNJEPSA-N

InChI

1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/显示更多

关联靶标

Interstitial collagenase, Matrilysin, Collagenase 3, Matrix metalloproteinase-14, Matrix metalloproteinase-9, Matrix metalloproteinase-15, 72 kDa type IV collagenase, Matrix metalloproteinase-16, Disintegrin and metalloproteinase domain-containing protein 17, Stromelysin-1, Neutrophil collagenase

ONX-0801

技术标识符

IUPAC名称

(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

SMILES

C#CCN([C@H]1CCc2c1cc1c(=O)nc([nH]c1c2)CO)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O

InChIKey

NVHRBQOZEMFKLD-CUYJMHBOSA-N

InChI

1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H显示更多

关联靶标

Thymidylate synthase

MZ1

技术标识符

IUPAC名称

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]am显示更多

SMILES

O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C

InChIKey

PTAMRJLIOCHJMQ-PYNGZGNASA-N

InChI

1S/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-3显示更多

关联靶标

Bromodomain-containing protein 4

N-(4-Bromo-3-(piperidin-1-ylsulfonyl)phenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

技术标识符

IUPAC名称

N-(4-Bromo-3-(piperidin-1-ylsulfonyl)phenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

SMILES

O=C(CN1C(=O)NC(C1=O)(C)C1CC1)Nc1ccc(c(c1)S(=O)(=O)N1CCCCC1)Br

InChIKey

CDJMQOCUCVPNIU-UHFFFAOYSA-N

InChI

1S/C20H25BrN4O5S/c1-20(13-5-6-13)18(27)25(19(28)23-20)12-17(26)22-14-7-8-15(21)16(11-14)31(29,30)24-9-3-2-4-10-24/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)(H,23,28)

关联靶标

ATPase family AAA domain-containing protein 2, ATPase family AAA domain-containing protein 2B