Enzyme inhibitors and enzyme substrates

Cas#: 226721-96-6        Compound CID:  23674745

Formula:  C₁₅H₁₇NaO₃·2H₂O        Molecular Weight: 304.32

IUPAC Name: sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate

SMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]

InChIKey: BAZQYVYVKYOAGO-UHFFFAOYSA-M

InChI: InChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1

Cas#: 159989-65-8        Compound CID:  64142

Formula:  C₃₃H₄₉N₃O₇S₂        Molecular Weight: 663.89

IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid

SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O

InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N

InChI: InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Cas#: 51803-78-2        Compound CID:  4495

Formula:  C₁₃H₁₂N₂O₅S        Molecular Weight: 308.31

IUPAC Name: N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2

InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N

InChI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

Cas#: 402-71-1        Compound CID:  439647

Formula:  C₁₇H₁₈ClNO₃S        Molecular Weight: 351.85

IUPAC Name: N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl

InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N

InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

Cas#: 112665-43-7        Compound CID:  2449

Formula:  C₂₂H₂₆O₄        Molecular Weight: 354.45

IUPAC Name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

SMILES: CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C

InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N

InChI: InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)

Cas#: 119139-23-0        Compound CID:  2399

Formula:  C₂₀H₁₃N₃O₂        Molecular Weight: 327.34

IUPAC Name: 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione

SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54

InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N

InChI: InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)

Cas#: 685506-42-7        Compound CID:  2810413

Formula:  C₁₇H₂₁N₃O₄S        Molecular Weight: 363.43

IUPAC Name: 1-(2-methyl-5-piperidin-1-ylsulfonylfuran-3-yl)-3-phenylurea

SMILES: CC1=C(C=C(O1)S(=O)(=O)N2CCCCC2)NC(=O)NC3=CC=CC=C3

InChIKey: LVOVQRPAMXCXTM-UHFFFAOYSA-N

InChI: InChI=1S/C17H21N3O4S/c1-13-15(19-17(21)18-14-8-4-2-5-9-14)12-16(24-13)25(22,23)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,18,19,21)

Cas#: 83915-83-7        Compound CID:  5362118

Formula:  C₂₁H₃₁N₃O₅· 2H₂O        Molecular Weight: 405.49(as Anhydrous)

IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate

SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O

InChIKey: CZRQXSDBMCMPNJ-ZUIPZQNBSA-N

InChI: InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1

Cas#: 81938-43-4        Compound CID:  3033690

Formula:  C₂₂H₂₂NO₄S₂ · 0.5Ca        Molecular Weight: 448.58

IUPAC Name: calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate

SMILES: CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]

InChIKey: NSYUKKYYVFVMST-LETVYOFWSA-L

InChI: InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1

Cas#: 247016-69-9        Compound CID:  9796290

Formula:  C₁₅H₁₈N₆O        Molecular Weight: 298.34

IUPAC Name: 6-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile

SMILES: C1CC(N(C1)C(=O)CNCCNC2=NC=C(C=C2)C#N)C#N

InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N

InChI: InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1

Cas#: 74711-43-6        Compound CID:  5720

Formula:  C₁₇H₁₄O₃S        Molecular Weight: 298.36

IUPAC Name: 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

SMILES: CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O

InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N

InChI: InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

Cas#: 107753-78-6        Compound CID:  5717

Formula:  C₃₁H₃₃N₃O₆S        Molecular Weight: 575.68

IUPAC Name: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate

SMILES: CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC

InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N

InChI: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)