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name Structure Reference Source Properties Activities Metabolism

Taurocholate

AlkaPlorer ID: AK001819

Synonym: None

IUPAC Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Structure

SMILES: C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

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InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

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InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 515.7130000000003

TPSA？: 147.65

MolLogP？: 3.208400000000001

Number of H-Donors: 5

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Solute carrier organic anion transporter family member Drug uptake nan None 10.1124/dmd.112.047910
Bos taurus Solute carrier organic anion transporter family member Km 40200.0 nM 10.1124/dmd.112.047910
Bos taurus Solute carrier organic anion transporter family member Vmax 55.4 pmol/mg/min 10.1124/dmd.112.047910
Escherichia coli Escherichia coli Activity nan None 10.1128/aac.01048-06
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1128/aac.01126-09
Escherichia coli Escherichia coli MIC 8.0 ug.mL-1 10.1128/aac.01126-09
Escherichia coli Escherichia coli MIC 16.0 ug.mL-1 10.1128/aac.01126-09
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1128/aac.01126-09
Escherichia coli Escherichia coli MIC 4000.0 ug.mL-1 10.1128/aac.01048-06
Escherichia coli Escherichia coli MIC 8000.0 ug.mL-1 10.1128/aac.01048-06
Escherichia coli Escherichia coli MIC 64000.0 ug.mL-1 10.1128/aac.01048-06
Hepatitis B virus Hepatitis B virus Inhibition 25.0 % 10.1021/acs.jmedchem.2c01097
Homo sapiens ATP-binding cassette sub-family C member 11 Activity 72.0 % 10.1124/mol.104.007138
Homo sapiens ATP-binding cassette sub-family C member 11 Activity nan None 10.1124/mol.104.007138
Homo sapiens ATP-binding cassette sub-family G member 2 Activity 70.0 % 10.1124/mol.64.3.610
Homo sapiens Bile acid transporter Activity 57.0 % 10.1172/jci117091
Homo sapiens Bile acid transporter Activity nan None 10.1002/hep.510260641
Homo sapiens Bile acid transporter Activity nan None 10.1016/j.bmc.2019.07.012
Homo sapiens Bile acid transporter IC50 5300.0 nM None
Homo sapiens Bile acid transporter Km 6200.0 nM 10.1172/jci117091
Homo sapiens Bile acid transporter Km 7900.0 nM None
Homo sapiens Bile acid transporter Km 23930.0 nM 10.1016/j.bmc.2019.07.012
Homo sapiens Bile acid transporter Vmax 10.44 umol/mg/min 10.1016/j.bmc.2019.07.012
Homo sapiens Bile acid transporter Vmax/Km 0.44 None 10.1016/j.bmc.2019.07.012
Homo sapiens Bile salt export pump Km 4250.0 nM 10.1053/gast.2002.36591
Homo sapiens Caco-2 logPapp -4.46 None 10.1016/j.bmc.2011.03.011
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 87.0 % 10.1021/jm7015683
Homo sapiens Glucocorticoid receptor IC50 nan nM 10.1016/j.bmcl.2004.06.022
Homo sapiens G-protein coupled bile acid receptor 1 EC50 4950.0 nM 10.1021/jm7015864
Homo sapiens G-protein coupled bile acid receptor 1 Efficacy 104.0 % 10.1021/jm7015864
Homo sapiens Hepatocyte Drug uptake 21.0 pmol 10.1124/dmd.112.044891
Homo sapiens Hepatocyte Drug uptake 23.0 pmol 10.1124/dmd.112.044891
Homo sapiens Hepatocyte Drug uptake 34.0 pmol 10.1124/dmd.112.044891
Homo sapiens Hepatocyte Drug uptake 85.0 pmol 10.1124/dmd.112.044891
Homo sapiens Hepatocyte Drug uptake nan None 10.1124/dmd.112.044891
Homo sapiens Histone deacetylase 6 Inhibition 3.02 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.75 % 10.6019/CHEMBL4808148
Homo sapiens Ileal bile acid transporter Activity nan None 10.1124/jpet.103.060194
Homo sapiens Ileal bile acid transporter Ki 41500.0 nM 10.1152/ajpgi.1998.274.1.g157
Homo sapiens Ileal bile acid transporter Km 9400.0 nM 10.1021/bi0205404
Homo sapiens Ileal bile acid transporter Km 13300.0 nM 10.1152/ajpgi.1998.274.1.g157
Homo sapiens Ileal bile acid transporter Km 33300.0 nM 10.1152/ajpgi.1998.274.1.g157
Homo sapiens Multidrug resistance associated protein Activity 21.7 % None
Homo sapiens Multidrug resistance associated protein Activity 55.0 % 10.1042/bj20021081
Homo sapiens Multidrug resistance associated protein Activity nan None 10.1023/a:1013699130991
Homo sapiens Multidrug resistance associated protein IC50 40000.0 nM 10.1021/bi034462b
Homo sapiens Multidrug resistance associated protein Km 30000.0 nM 10.1021/bi034462b
Homo sapiens Multidrug resistance-associated protein 1 Activity 72.0 % 10.1016/s0005-2736(97)00003-5
Homo sapiens Multidrug resistance-associated protein 4 Activity 64.0 % 10.1053/jhep.2003.50331
Homo sapiens Multidrug resistance-associated protein 4 IC50 250000.0 nM 10.1016/s1357-2725(03)00236-x
Homo sapiens Multidrug resistance-associated protein 4 IC50 350000.0 nM 10.1042/bj20021886
Homo sapiens Multidrug resistance-associated protein 7 Activity 44.5 % 10.1124/mol.63.2.351
Homo sapiens Organic solute transporter subunit alpha Activity nan None 10.1074/jbc.m301106200
Homo sapiens P-glycoprotein 1 Activity 88.0 % 10.1016/0270-9139(94)90150-3
Homo sapiens P-glycoprotein 1 Activity nan None None
Homo sapiens Phospholipase A2 group 1B Activity 80.0 % 10.1021/np8004453
Homo sapiens Phospholipase A2 group 1B Activity 90.0 % 10.1021/np8004453
Homo sapiens Phospholipase A2 group 1B Ki(app) 0.5 mole fraction 10.1021/np8004453
Homo sapiens Solute carrier family 22 member 1 Activity nan None 10.1124/mol.51.6.913
Homo sapiens Solute carrier family 22 member 8 Activity nan None 10.1124/mol.59.5.1277
Homo sapiens Solute carrier organic anion transporter family member 1A2 Activity 14.0 % 10.1016/0016-5085(95)90588-x
Homo sapiens Solute carrier organic anion transporter family member 1A2 Activity 48.0 % 10.1016/0016-5085(95)90588-x
Homo sapiens Solute carrier organic anion transporter family member 1A2 Activity 53.0 % 10.1016/0016-5085(95)90588-x
Homo sapiens Solute carrier organic anion transporter family member 1A2 Activity nan None None
Homo sapiens Solute carrier organic anion transporter family member 1A2 Km 15900.0 nM 10.1124/dmd.112.047910
Homo sapiens Solute carrier organic anion transporter family member 1A2 Km 60000.0 nM 10.1016/0016-5085(95)90588-x
Homo sapiens Solute carrier organic anion transporter family member 1A2 Km 64000.0 nM 10.1053/jhep.1996.v23.pm0008621133
Homo sapiens Solute carrier organic anion transporter family member 1A2 Km 93000.0 nM 10.1016/0016-5085(95)90588-x
Homo sapiens Solute carrier organic anion transporter family member 1A2 Vmax 24.1 pmol/mg/min 10.1124/dmd.112.047910
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity 14.0 % 10.1152/ajpgi.2000.278.1.g156
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity 50.0 % 10.1211/0022357021440
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity nan None 10.1074/jbc.274.52.37161
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 93.0 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B1 Km 10000.0 nM 10.1074/jbc.m004968200
Homo sapiens Solute carrier organic anion transporter family member 1B1 Km 11400.0 nM 10.1074/jbc.m004968200
Homo sapiens Solute carrier organic anion transporter family member 1B1 Km 13600.0 nM 10.1074/jbc.274.24.17159
Homo sapiens Solute carrier organic anion transporter family member 1B1 Km 33800.0 nM 10.1074/jbc.274.52.37161
Homo sapiens Solute carrier organic anion transporter family member 1B3 Activity nan None 10.1053/gast.2001.21176
Homo sapiens Solute carrier organic anion transporter family member 1B3 Activity nan None 10.1074/jbc.m004968200
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 95.5 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Km 5800.0 nM 10.1053/gast.2001.24804
Homo sapiens Solute carrier organic anion transporter family member 1C1 Activity nan None 10.1210/me.2001-0309
Homo sapiens Solute carrier organic anion transporter family member 2B1 Activity nan None 10.1038/nrd3028
Homo sapiens Solute carrier organic anion transporter family member 2B1 Activity nan None 10.1124/jpet.103.060194
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 96.2 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Km 71800.0 nM 10.1124/jpet.103.060194
Homo sapiens Solute carrier organic anion transporter family member 3A1 Activity 40.0 % 10.1152/ajprenal.00402.2002
Homo sapiens Solute carrier organic anion transporter family member 3A1 Activity nan None 10.1152/ajprenal.00402.2002
Homo sapiens Solute carrier organic anion transporter family member 4A1 Activity nan None 10.1210/endo.142.5.8115
Homo sapiens Solute carrier organic anion transporter family member 4A1 Km 14900.0 nM 10.1210/endo.142.5.8115
Mus musculus Bile salt export pump Activity 46.0 % 10.1016/s0378-1119(99)00460-6
Mus musculus Bile salt export pump Activity nan None 10.1016/s0168-8278(02)00247-7
Mus musculus Bile salt export pump Activity nan None 10.1124/jpet.102.039404
Mus musculus Bile salt export pump Activity nan None 10.1194/jlr.m200220-jlr200
Mus musculus Bile salt export pump Activity nan None None
Mus musculus Bile salt export pump Km 11000.0 nM 10.1016/s0378-1119(99)00460-6
Mus musculus Bile salt export pump Km 30300.0 nM 10.1053/jhep.2001.24171
Mus musculus Canalicular multispecific organic anion transporter 1 Activity nan None 10.1053/gast.2001.25542
Mus musculus Canalicular multispecific organic anion transporter 1 Activity nan None 10.1124/jpet.102.039404
Mus musculus Ileal sodium/bile acid cotransporter Activity nan None 10.1093/oxfordjournals.jbchem.a022358
Mus musculus Ileal sodium/bile acid cotransporter Km 13000.0 nM 10.1021/bi0205404
Mus musculus Ileal sodium/bile acid cotransporter Km 27000.0 nM 10.1093/oxfordjournals.jbchem.a022358
Mus musculus Multidrug resistance-associated protein 1 Activity nan None 10.1124/jpet.102.039404
Mus musculus Organic solute transporter subunit alpha Activity nan None 10.1074/jbc.m301106200
Mus musculus P-glycoprotein 1 Activity nan None 10.1053/gast.2001.25542
Mus musculus P-glycoprotein 3 Activity nan None 10.1053/gast.2001.25542
Mus musculus Sodium/bile acid cotransporter Activity nan None 10.1016/s0168-8278(02)00247-7
Mus musculus Sodium/bile acid cotransporter Activity nan None 10.1053/gast.2001.25542
Mus musculus Sodium/bile acid cotransporter Activity nan None 10.1271/bbb.66.1116
Mus musculus Sodium/bile acid cotransporter Km 18000.0 nM 10.1271/bbb.66.1116
Mus musculus Solute carrier family 22 member 6 Activity nan None 10.1074/jbc.m203803200
Mus musculus Solute carrier family 22 member 8 Activity 19.5 % 10.1124/jpet.103.063370
Mus musculus Solute carrier family 22 member 8 Activity nan None 10.1074/jbc.m203803200
Mus musculus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1016/s0168-8278(02)00247-7
Mus musculus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1053/gast.2001.25542
Mus musculus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1124/jpet.102.039404
Mus musculus Solute carrier organic anion transporter family member 1A1 Km 12000.0 nM 10.1042/0264-6021:3450115
Mus musculus Solute carrier organic anion transporter family member 1A4 Activity nan None 10.1124/jpet.102.039404
Mus musculus Solute carrier organic anion transporter family member 1C1 Ki 109000.0 nM 10.1210/en.2004-0058
Pasteurella multocida Pasteurella multocida MIC 781.25 ug.mL-1 10.1128/aac.00245-08
Pasteurella multocida Pasteurella multocida MIC 1562.5 ug.mL-1 10.1128/aac.00245-08
Pasteurella multocida Pasteurella multocida MIC 3125.0 ug.mL-1 10.1128/aac.00245-08
Pasteurella multocida Pasteurella multocida Ratio 2.0 None 10.1128/aac.00245-08
Rattus norvegicus Bile acid transporter Activity nan None 10.1073/pnas.88.23.10629
Rattus norvegicus Bile acid transporter Activity nan None 10.1152/ajpgi.00352.2002
Rattus norvegicus Bile acid transporter Activity nan None 10.1152/ajpgi.1998.274.2.g370
Rattus norvegicus Bile acid transporter Activity nan None 10.1194/jlr.m200220-jlr200
Rattus norvegicus Bile acid transporter Activity nan None None
Rattus norvegicus Bile acid transporter IC50 6000.0 nM 10.1016/j.bmcl.2004.06.022
Rattus norvegicus Bile acid transporter Km 10500.0 nM 10.1152/ajpgi.00352.2002
Rattus norvegicus Bile acid transporter Km 13900.0 nM 10.1152/ajpgi.00360.2003
Rattus norvegicus Bile acid transporter Km 29000.0 nM 10.1152/ajpgi.1994.266.3.g382
Rattus norvegicus Bile salt export pump Activity nan None 10.1124/mol.57.3.634
Rattus norvegicus Bile salt export pump Activity nan None 10.1194/jlr.m200220-jlr200
Rattus norvegicus Bile salt export pump Km 5300.0 nM 10.1074/jbc.273.16.10046
Rattus norvegicus Bile salt export pump Km 6400.0 nM 10.1016/s0300-483x(01)00460-7
Rattus norvegicus Bile salt export pump Km 6600.0 nM 10.1016/s0300-483x(01)00460-7
Rattus norvegicus Bile salt export pump Km 7500.0 nM 10.1016/s0005-2736(00)00355-2
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 0.0 % 10.1074/jbc.275.4.2905
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 15.8 % 10.1074/jbc.275.4.2905
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 19.0 % 10.1152/ajpgi.00424.2002
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 19.2 % 10.1074/jbc.275.4.2905
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 20.3 % 10.1074/jbc.275.4.2905
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity 42.0 % 10.1152/ajpgi.00424.2002
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Activity nan None 10.1074/jbc.275.4.2905
Rattus norvegicus Canalicular multispecific organic anion transporter 2 Km 15900.0 nM 10.1074/jbc.275.4.2905
Rattus norvegicus Glucocorticoid receptor IC50 nan nM 10.1016/j.bmcl.2004.06.022
Rattus norvegicus Ileal sodium/bile acid cotransporter Activity nan None 10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus Ileal sodium/bile acid cotransporter Km 35000.0 nM 10.1073/pnas.200325297
Rattus norvegicus Multidrug resistance protein 1a Activity nan None 10.1016/0270-9139(94)90150-3
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None 10.1074/jbc.272.30.18526
Rattus norvegicus Solute carrier family 22 member 6 Ki 2770000.0 nM None
Rattus norvegicus Solute carrier family 22 member 7 Activity nan None 10.1016/s0014-5793(98)00585-7
Rattus norvegicus Solute carrier family 22 member 8 Activity nan None 10.1074/jbc.274.19.13675
Rattus norvegicus Solute carrier family 22 member 8 Ki 790000.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity 11.0 % 10.1074/jbc.273.26.16184
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity 15.0 % 10.1074/jbc.273.26.16184
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity 28.0 % None
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1016/0270-9139(94)90194-5
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1073/pnas.91.1.133
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1074/jbc.274.52.37161
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1152/ajpgi.00352.2002
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1152/ajpgi.00358.2002
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1152/ajprenal.1996.270.2.f319
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1194/jlr.m200220-jlr200
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None None
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Ki 10800.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Ki 32000.0 nM 10.1002/hep.510280524
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Km 19400.0 nM 10.1074/jbc.272.42.26340
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Km 27200.0 nM 10.1152/ajprenal.1996.270.2.f326
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Km 32000.0 nM 10.1152/ajpgi.1999.276.4.g1037
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Km 50000.0 nM 10.1016/0270-9139(94)90194-5
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Km 54000.0 nM 10.1152/ajpgi.1999.276.4.g1037
Rattus norvegicus Solute carrier organic anion transporter family member 1A3 Activity nan None None
Rattus norvegicus Solute carrier organic anion transporter family member 1A3 Ki 183000.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A3 Km 10300.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A3 Km 31100.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Activity nan None 10.1023/a:1018838405987
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Activity nan None 10.1053/jhep.2002.32667
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Activity nan None 10.1074/jbc.273.35.22395
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Activity nan None None
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 IC50 1480000.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Ki 39400.0 nM None
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Ki 156000.0 nM 10.1124/dmd.30.2.220
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Km 35200.0 nM 10.1074/jbc.273.35.22395
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Km 46000.0 nM 10.1073/pnas.94.19.10346
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Km 187000.0 nM 10.1124/dmd.30.2.220
Rattus norvegicus Solute carrier organic anion transporter family member 1A5 Activity nan None 10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus Solute carrier organic anion transporter family member 1A5 Km 8800.0 nM 10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus Solute carrier organic anion transporter family member 1A5 Km 17990.0 nM 10.1074/jbc.273.35.22395
Rattus norvegicus Solute carrier organic anion transporter family member 1A5 Km 20900.0 nM 10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus Solute carrier organic anion transporter family member 1A5 Km 30000.0 nM 10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus Solute carrier organic anion transporter family member 1B2 Km 9450.0 nM 10.1016/s0016-5085(99)70333-1
Rattus norvegicus Solute carrier organic anion transporter family member 1B2 Km 26500.0 nM 10.1016/s0014-5793(00)01596-9
Rattus norvegicus Solute carrier organic anion transporter family member 2B1 Km 17600.0 nM 10.1006/bbrc.2000.3377
Rattus norvegicus Solute carrier organic anion transporter family member 2B1 Km 72000.0 nM 10.1016/j.bmc.2012.01.002
Rattus norvegicus Solute carrier organic anion transporter family member 4A1 Activity nan None 10.1210/endo.142.5.8115
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.43 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.01 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 2.18 % 10.21203/rs.3.rs-23951/v1
None ADMET Activity 0.879 % 10.1016/j.bmc.2010.07.030
None ADMET Activity 1.121 % 10.1016/j.bmc.2010.07.030
None ADMET CC50 nan None 10.1016/j.bmc.2010.07.030
None ADMET T1/2 4.0 hr 10.1021/jm9508503
None ADMET T1/2 6.0 hr 10.1021/jm9508503
None Unchecked Activity nan None 10.1152/ajpgi.00360.2003
None Unchecked Km 22200.0 nM 10.1152/ajpgi.00360.2003

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT013284 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C None
AKRT013285 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCCS(=O)(=O)O None
AKRT013296 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 67560
AKRT013297 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 53848
AKRT013298 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C enzymemap_1480
AKRT013299 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O enzymemap_1632
AKRT013300 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O enzymemap_4808
AKRT013301 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O enzymemap_50059
AKRT013302 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O RXN-17385
AKRT013303 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O RXN-17385
AKRT013304 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O MNXR162915
AKRT013330 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 47108
AKRT013336 C[C@H](CCC(=O)[32S])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C None
AKRT013352 C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O RXN-9800