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Compile Data Set for Download or QSAR

Found 49 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 2C8' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298492
PNG
(US10125101, Example 45 in WO 2013/178575)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1nnn(C)n1
Show InChI InChI=1S/C28H27FN6O2/c1-14-10-16(27-32-34-35(3)33-27)11-15(2)25(14)18-5-7-22(29)26-19(18)6-9-24(26)31-17-4-8-23(30-13-17)20-12-21(20)28(36)37/h4-5,7-8,10-11,13,20-21,24,31H,6,9,12H2,1-3H3,(H,36,37)/t20-,21-,24+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298494
PNG
(US10125101, Example 33 in WO 2013/178575)
Show SMILES Cc1cccc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C26H25FN2O2/c1-14-4-3-5-15(2)24(14)17-7-9-21(27)25-18(17)8-11-23(25)29-16-6-10-22(28-13-16)19-12-20(19)26(30)31/h3-7,9-10,13,19-20,23,29H,8,11-12H2,1-2H3,(H,30,31)/t19-,20-,23+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298490
PNG
(US10125101, Example 17 in WO 2013/178575)
Show SMILES Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H35FN2O4/c1-17-13-20(38-12-11-31(3,4)37)14-18(2)28(17)21-6-8-25(32)29-22(21)7-10-27(29)34-19-5-9-26(33-16-19)23-15-24(23)30(35)36/h5-6,8-9,13-14,16,23-24,27,34,37H,7,10-12,15H2,1-4H3,(H,35,36)/t23-,24-,27+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298469
PNG
(US10125101, Example 19)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1ccnn1C
Show InChI InChI=1S/C30H29FN4O2/c1-16-12-18(27-10-11-33-35(27)3)13-17(2)28(16)20-5-7-24(31)29-21(20)6-9-26(29)34-19-4-8-25(32-15-19)22-14-23(22)30(36)37/h4-5,7-8,10-13,15,22-23,26,34H,6,9,14H2,1-3H3,(H,36,37)/t22-,23-,26+/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298472
PNG
(US10125101, Example 22)
Show SMILES COc1cc(ccn1)-c1cc(C)c(c(C)c1)-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C32H30FN3O3/c1-17-12-20(19-10-11-34-29(14-19)39-3)13-18(2)30(17)22-5-7-26(33)31-23(22)6-9-28(31)36-21-4-8-27(35-16-21)24-15-25(24)32(37)38/h4-5,7-8,10-14,16,24-25,28,36H,6,9,15H2,1-3H3,(H,37,38)/t24-,25-,28+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298495
PNG
(US10125101, Example 54 in WO 2013/178575)
Show SMILES Cc1c(cccc1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)C#N
Show InChI InChI=1S/C26H22FN3O2/c1-14-15(12-28)3-2-4-17(14)18-6-8-22(27)25-19(18)7-10-24(25)30-16-5-9-23(29-13-16)20-11-21(20)26(31)32/h2-6,8-9,13,20-21,24,30H,7,10-11H2,1H3,(H,31,32)/t20-,21-,24+/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298486
PNG
(US10125101, Example 36)
Show SMILES CC(C)c1ccccc1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C27H27FN2O2/c1-15(2)17-5-3-4-6-18(17)19-8-10-23(28)26-20(19)9-12-25(26)30-16-7-11-24(29-14-16)21-13-22(21)27(31)32/h3-8,10-11,14-15,21-22,25,30H,9,12-13H2,1-2H3,(H,31,32)/t21-,22-,25+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298493
PNG
(US10125101, Example 15 in WO 2013/178575)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)C(=O)NCC(C)(C)O
Show InChI InChI=1S/C31H34FN3O4/c1-16-11-18(29(36)34-15-31(3,4)39)12-17(2)27(16)20-6-8-24(32)28-21(20)7-10-26(28)35-19-5-9-25(33-14-19)22-13-23(22)30(37)38/h5-6,8-9,11-12,14,22-23,26,35,39H,7,10,13,15H2,1-4H3,(H,34,36)(H,37,38)/t22-,23-,26+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298474
PNG
(US10125101, Example 24)
Show SMILES OC(=O)[C@H]1C[C@@H]1c1ccc(N[C@@H]2CCc3c2c(F)ccc3-c2c(Cl)cccc2Cl)cn1
Show InChI InChI=1S/C24H19Cl2FN2O2/c25-17-2-1-3-18(26)22(17)13-5-7-19(27)23-14(13)6-9-21(23)29-12-4-8-20(28-11-12)15-10-16(15)24(30)31/h1-5,7-8,11,15-16,21,29H,6,9-10H2,(H,30,31)/t15-,16-,21+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298491
PNG
(US10125101, Example 11 in WO 2013/178575)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H33FN2O5S/c1-17-13-20(38-11-4-12-39(3,36)37)14-18(2)28(17)21-6-8-25(31)29-22(21)7-10-27(29)33-19-5-9-26(32-16-19)23-15-24(23)30(34)35/h5-6,8-9,13-14,16,23-24,27,33H,4,7,10-12,15H2,1-3H3,(H,34,35)/t23-,24-,27+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298479
PNG
(US10125101, Example 29)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1ccn(C)c(=O)c1
Show InChI InChI=1S/C32H30FN3O3/c1-17-12-20(19-10-11-36(3)29(37)14-19)13-18(2)30(17)22-5-7-26(33)31-23(22)6-9-28(31)35-21-4-8-27(34-16-21)24-15-25(24)32(38)39/h4-5,7-8,10-14,16,24-25,28,35H,6,9,15H2,1-3H3,(H,38,39)/t24-,25-,28+/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298476
PNG
(US10125101, Example 26)
Show SMILES Cc1cc(OCC2CCOCC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C32H35FN2O4/c1-18-13-22(39-17-20-9-11-38-12-10-20)14-19(2)30(18)23-4-6-27(33)31-24(23)5-8-29(31)35-21-3-7-28(34-16-21)25-15-26(25)32(36)37/h3-4,6-7,13-14,16,20,25-26,29,35H,5,8-12,15,17H2,1-2H3,(H,36,37)/t25-,26-,29+/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298471
PNG
(US10125101, Example 21)
Show SMILES Cc1cnc(nc1)-c1cc(C)c(c(C)c1)-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H29FN4O2/c1-16-13-34-30(35-14-16)19-10-17(2)28(18(3)11-19)21-5-7-25(32)29-22(21)6-9-27(29)36-20-4-8-26(33-15-20)23-12-24(23)31(37)38/h4-5,7-8,10-11,13-15,23-24,27,36H,6,9,12H2,1-3H3,(H,37,38)/t23-,24-,27+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298481
PNG
(US10125101, Example 31)
Show SMILES OC(=O)[C@H]1C[C@@H]1c1ccc(N[C@@H]2CCc3c2c(F)ccc3-c2ccccc2C(F)(F)F)cn1
Show InChI InChI=1S/C25H20F4N2O2/c26-20-8-6-14(15-3-1-2-4-19(15)25(27,28)29)16-7-10-22(23(16)20)31-13-5-9-21(30-12-13)17-11-18(17)24(32)33/h1-6,8-9,12,17-18,22,31H,7,10-11H2,(H,32,33)/t17-,18-,22+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298467
PNG
(US10125101, Example 17)
Show SMILES Cc1cc(OCC(C)(C)C#N)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H32FN3O3/c1-17-11-20(38-16-31(3,4)15-33)12-18(2)28(17)21-6-8-25(32)29-22(21)7-10-27(29)35-19-5-9-26(34-14-19)23-13-24(23)30(36)37/h5-6,8-9,11-12,14,23-24,27,35H,7,10,13,16H2,1-4H3,(H,36,37)/t23-,24-,27+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298464
PNG
(US10125101, Example 14)
Show SMILES CN1CC(CCC1=O)c1cc(C)c(c(C)c1)-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C32H34FN3O3/c1-17-12-20(19-4-11-29(37)36(3)16-19)13-18(2)30(17)22-6-8-26(33)31-23(22)7-10-28(31)35-21-5-9-27(34-15-21)24-14-25(24)32(38)39/h5-6,8-9,12-13,15,19,24-25,28,35H,4,7,10-11,14,16H2,1-3H3,(H,38,39)/t19?,24-,25-,28+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM320017
PNG
(Trans Isomer 1; 3- (5-chloro-1,3- thiazol-2-yl)-5-...)
Show SMILES CC(O)C(C)Oc1cc(cc(c1)-c1ncc(Cl)s1)C(=O)N[C@H](C)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C21H20ClF3N4O3S/c1-10(15-7-27-20(28-8-15)21(23,24)25)29-18(31)13-4-14(19-26-9-17(22)33-19)6-16(5-13)32-12(3)11(2)30/h4-12,30H,1-3H3,(H,29,31)/t10-,11?,12?/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM319852
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3R)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1ccc(nn1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-10-26-21(33-12)15-7-14(8-17(9-15)32-16-5-6-31-11-16)20(30)27-13(2)18-3-4-19(29-28-18)22(23,24)25/h3-4,7-10,13,16H,5-6,11H2,1-2H3,(H,27,30)/t13-,16-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM319844
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3R)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM320166
PNG
(3-[(3-methyltetrahydrofuran-3-yl)methoxy]-5-(5-met...)
Show SMILES C[C@@H](NC(=O)c1cc(OC[C@@]2(C)CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-14-9-28-21(35-14)17-6-16(7-19(8-17)34-13-23(3)4-5-33-12-23)20(32)31-15(2)18-10-29-22(30-11-18)24(25,26)27/h6-11,15H,4-5,12-13H2,1-3H3,(H,31,32)/t15-,23+/m1/s1
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BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298452
PNG
((1S,2S)-2-(5-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methy...)
Show SMILES Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H35FN2O4/c1-17-13-20(38-12-11-31(3,4)37)14-18(2)28(17)21-6-8-25(32)29-22(21)7-10-27(29)34-19-5-9-26(33-16-19)23-15-24(23)30(35)36/h5-6,8-9,13-14,16,23-24,27,34,37H,7,10-12,15H2,1-4H3,(H,35,36)/t23-,24-,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM319859
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3S)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17+/m1/s1
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BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298480
PNG
(US10125101, Example 30)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1nnn(C)n1
Show InChI InChI=1S/C28H27FN6O2/c1-14-10-16(27-32-34-35(3)33-27)11-15(2)25(14)18-5-7-22(29)26-19(18)6-9-24(26)31-17-4-8-23(30-13-17)20-12-21(20)28(36)37/h4-5,7-8,10-11,13,20-21,24,31H,6,9,12H2,1-3H3,(H,36,37)/t20-,21-,24+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298459
PNG
((1S,2S)-2-(5-{(R)-4-[4-(5-Methoxy-pyrazin-2-yl)-ph...)
Show SMILES COc1cnc(cn1)-c1ccc(cc1)-c1cccc2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C29H26N4O3/c1-36-28-16-31-27(15-32-28)18-7-5-17(6-8-18)20-3-2-4-22-21(20)10-12-26(22)33-19-9-11-25(30-14-19)23-13-24(23)29(34)35/h2-9,11,14-16,23-24,26,33H,10,12-13H2,1H3,(H,34,35)/t23-,24-,26+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM319881
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2COC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N4O3S/c1-11-6-25-19(32-11)14-3-13(4-16(5-14)31-17-9-30-10-17)18(29)28-12(2)15-7-26-20(27-8-15)21(22,23)24/h3-8,12,17H,9-10H2,1-2H3,(H,28,29)/t12-/m1/s1
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BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM319996
PNG
(US10174016, Example 163)
Show SMILES CC(O)C(C)Oc1cc(cc(c1)-c1ncc(C)s1)C(=O)N[C@@H](C)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H23F3N4O3S/c1-11-8-26-20(33-11)16-5-15(6-18(7-16)32-14(4)13(3)30)19(31)29-12(2)17-9-27-21(28-10-17)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,29,31)/t12-,13?,14?/m0/s1
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BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298468
PNG
(US10125101, Example 18)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1ccn(C)c(=O)n1
Show InChI InChI=1S/C31H29FN4O3/c1-16-12-18(25-10-11-36(3)31(39)35-25)13-17(2)28(16)20-5-7-24(32)29-21(20)6-9-27(29)34-19-4-8-26(33-15-19)22-14-23(22)30(37)38/h4-5,7-8,10-13,15,22-23,27,34H,6,9,14H2,1-3H3,(H,37,38)/t22-,23-,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298482
PNG
(US10125101, Example 32)
Show SMILES Cc1cc(OCC2CCOC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H33FN2O4/c1-17-11-21(38-16-19-9-10-37-15-19)12-18(2)29(17)22-4-6-26(32)30-23(22)5-8-28(30)34-20-3-7-27(33-14-20)24-13-25(24)31(35)36/h3-4,6-7,11-12,14,19,24-25,28,34H,5,8-10,13,15-16H2,1-2H3,(H,35,36)/t19?,24-,25-,28+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298456
PNG
((1S,2S)-2-(5-{(R)-4-[2,6-Dimethyl-4-(2-methyl-2H-t...)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1nnn(C)n1
Show InChI InChI=1S/C28H27FN6O2/c1-14-10-16(27-32-34-35(3)33-27)11-15(2)25(14)18-5-7-22(29)26-19(18)6-9-24(26)31-17-4-8-23(30-13-17)20-12-21(20)28(36)37/h4-5,7-8,10-11,13,20-21,24,31H,6,9,12H2,1-3H3,(H,36,37)/t20-,21-,24+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298462
PNG
(US10125101, Example 12)
Show SMILES Cc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H31FN2O4/c1-16-11-20(37-19-9-10-36-15-19)12-17(2)28(16)21-4-6-25(31)29-22(21)5-8-27(29)33-18-3-7-26(32-14-18)23-13-24(23)30(34)35/h3-4,6-7,11-12,14,19,23-24,27,33H,5,8-10,13,15H2,1-2H3,(H,34,35)/t19-,23+,24+,27-/m1/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298485
PNG
(US10125101, Example 35)
Show SMILES Cc1cc(OC2CCOCC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H33FN2O4/c1-17-13-21(38-20-9-11-37-12-10-20)14-18(2)29(17)22-4-6-26(32)30-23(22)5-8-28(30)34-19-3-7-27(33-16-19)24-15-25(24)31(35)36/h3-4,6-7,13-14,16,20,24-25,28,34H,5,8-12,15H2,1-2H3,(H,35,36)/t24-,25-,28+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298465
PNG
(US10125101, Example 15)
Show SMILES Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298470
PNG
(US10125101, Example 20)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1nnn(CC(C)(C)O)n1
Show InChI InChI=1S/C31H33FN6O3/c1-16-11-18(29-35-37-38(36-29)15-31(3,4)41)12-17(2)27(16)20-6-8-24(32)28-21(20)7-10-26(28)34-19-5-9-25(33-14-19)22-13-23(22)30(39)40/h5-6,8-9,11-12,14,22-23,26,34,41H,7,10,13,15H2,1-4H3,(H,39,40)/t22-,23-,26+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298463
PNG
(US10125101, Example 13)
Show SMILES Cc1cc(CO)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C27H27FN2O3/c1-14-9-16(13-31)10-15(2)25(14)18-4-6-22(28)26-19(18)5-8-24(26)30-17-3-7-23(29-12-17)20-11-21(20)27(32)33/h3-4,6-7,9-10,12,20-21,24,30-31H,5,8,11,13H2,1-2H3,(H,32,33)/t20-,21-,24+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298478
PNG
(US10125101, Example 28)
Show SMILES Bc1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C18H18BFN2O2/c19-13-3-4-14(20)17-10(13)2-6-16(17)22-9-1-5-15(21-8-9)11-7-12(11)18(23)24/h1,3-5,8,11-12,16,22H,2,6-7,19H2,(H,23,24)/t11-,12-,16+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298483
PNG
(US10125101, Example 33)
Show SMILES Cc1cc(O[C@H]2CCOC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H31FN2O4/c1-16-11-20(37-19-9-10-36-15-19)12-17(2)28(16)21-4-6-25(31)29-22(21)5-8-27(29)33-18-3-7-26(32-14-18)23-13-24(23)30(34)35/h3-4,6-7,11-12,14,19,23-24,27,33H,5,8-10,13,15H2,1-2H3,(H,34,35)/t19-,23-,24-,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298487
PNG
(US10125101, Example 37)
Show SMILES Cc1cc(OCC2(O)CCOCC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C32H35FN2O5/c1-18-13-21(40-17-32(38)9-11-39-12-10-32)14-19(2)29(18)22-4-6-26(33)30-23(22)5-8-28(30)35-20-3-7-27(34-16-20)24-15-25(24)31(36)37/h3-4,6-7,13-14,16,24-25,28,35,38H,5,8-12,15,17H2,1-2H3,(H,36,37)/t24-,25-,28+/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298473
PNG
(US10125101, Example 23)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C27H25FN2O4/c1-13-9-15(26(31)32)10-14(2)24(13)17-4-6-21(28)25-18(17)5-8-23(25)30-16-3-7-22(29-12-16)19-11-20(19)27(33)34/h3-4,6-7,9-10,12,19-20,23,30H,5,8,11H2,1-2H3,(H,31,32)(H,33,34)/t19-,20-,23+/m0/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298484
PNG
(US10125101, Example 34)
Show SMILES Cc1cc(OCC(C)(C)O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H33FN2O4/c1-16-11-19(37-15-30(3,4)36)12-17(2)27(16)20-6-8-24(31)28-21(20)7-10-26(28)33-18-5-9-25(32-14-18)22-13-23(22)29(34)35/h5-6,8-9,11-12,14,22-23,26,33,36H,7,10,13,15H2,1-4H3,(H,34,35)/t22-,23-,26+/m0/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298475
PNG
(US10125101, Example 25)
Show SMILES OC(=O)[C@H]1C[C@@H]1c1ccc(N[C@@H]2CCc3c2c(F)ccc3-c2ccccc2C2(CC2)C#N)cn1
Show InChI InChI=1S/C28H24FN3O2/c29-23-8-6-17(18-3-1-2-4-22(18)28(15-30)11-12-28)19-7-10-25(26(19)23)32-16-5-9-24(31-14-16)20-13-21(20)27(33)34/h1-6,8-9,14,20-21,25,32H,7,10-13H2,(H,33,34)/t20-,21-,25+/m0/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298466
PNG
(US10125101, Example 16)
Show SMILES Cc1cc(OCC(O)=O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C28H27FN2O5/c1-14-9-17(36-13-25(32)33)10-15(2)26(14)18-4-6-22(29)27-19(18)5-8-24(27)31-16-3-7-23(30-12-16)20-11-21(20)28(34)35/h3-4,6-7,9-10,12,20-21,24,31H,5,8,11,13H2,1-2H3,(H,32,33)(H,34,35)/t20-,21-,24+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298454
PNG
((1S,2S)-2-(5-{(R)-7-Fluoro-4-[4-(3-methanesulfonyl...)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H33FN2O5S/c1-17-13-20(38-11-4-12-39(3,36)37)14-18(2)28(17)21-6-8-25(31)29-22(21)7-10-27(29)33-19-5-9-26(32-16-19)23-15-24(23)30(34)35/h5-6,8-9,13-14,16,23-24,27,33H,4,7,10-12,15H2,1-3H3,(H,34,35)/t23-,24-,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298477
PNG
(US10125101, Example 27)
Show SMILES CNC(=O)c1cc(C)c(c(C)c1)-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C28H28FN3O3/c1-14-10-16(27(33)30-3)11-15(2)25(14)18-5-7-22(29)26-19(18)6-9-24(26)32-17-4-8-23(31-13-17)20-12-21(20)28(34)35/h4-5,7-8,10-11,13,20-21,24,32H,6,9,12H2,1-3H3,(H,30,33)(H,34,35)/t20-,21-,24+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298458
PNG
((1S,2S)-2-{5-[(R)-4-(3-Fluoro-4-methoxy-phenyl)-in...)
Show SMILES COc1ccc(cc1F)-c1cccc2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C25H23FN2O3/c1-31-24-10-5-14(11-21(24)26)16-3-2-4-18-17(16)7-9-23(18)28-15-6-8-22(27-13-15)19-12-20(19)25(29)30/h2-6,8,10-11,13,19-20,23,28H,7,9,12H2,1H3,(H,29,30)/t19-,20-,23+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298461
PNG
(US10125101, Example 11)
Show SMILES Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)C(N)=O
Show InChI InChI=1S/C27H26FN3O3/c1-13-9-15(26(29)32)10-14(2)24(13)17-4-6-21(28)25-18(17)5-8-23(25)31-16-3-7-22(30-12-16)19-11-20(19)27(33)34/h3-4,6-7,9-10,12,19-20,23,31H,5,8,11H2,1-2H3,(H2,29,32)(H,33,34)/t19-,20-,23+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298489
PNG
(US10125101, Example 39)
Show SMILES CN(C)C(=O)c1cc(C)c(c(C)c1)-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C29H30FN3O3/c1-15-11-17(28(34)33(3)4)12-16(2)26(15)19-6-8-23(30)27-20(19)7-10-25(27)32-18-5-9-24(31-14-18)21-13-22(21)29(35)36/h5-6,8-9,11-12,14,21-22,25,32H,7,10,13H2,1-4H3,(H,35,36)/t21-,22-,25+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298488
PNG
(US10125101, Example 38)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C32H35FN2O6S/c1-18-13-21(41-17-32(38)9-11-42(39,40)12-10-32)14-19(2)29(18)22-4-6-26(33)30-23(22)5-8-28(30)35-20-3-7-27(34-16-20)24-15-25(24)31(36)37/h3-4,6-7,13-14,16,24-25,28,35,38H,5,8-12,15,17H2,1-2H3,(H,36,37)/t24-,25-,28+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298455
PNG
((1S,2S)-2-(5-{(R)-7-Fluoro-4-[4-((3R,4R)-4-hydroxy...)
Show SMILES Cc1cc(O[C@@H]2COC[C@H]2O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H31FN2O5/c1-15-9-18(38-27-14-37-13-26(27)34)10-16(2)28(15)19-4-6-23(31)29-20(19)5-8-25(29)33-17-3-7-24(32-12-17)21-11-22(21)30(35)36/h3-4,6-7,9-10,12,21-22,25-27,33-34H,5,8,11,13-14H2,1-2H3,(H,35,36)/t21-,22-,25+,26+,27+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298457
PNG
((1S,2S)-2-(5-{(R)-4-[4-(3-Hydroxy-3-methyl-butoxy)...)
Show SMILES Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C31H36N2O4/c1-18-14-21(37-13-12-31(3,4)36)15-19(2)29(18)24-7-5-6-23-22(24)9-11-28(23)33-20-8-10-27(32-17-20)25-16-26(25)30(34)35/h5-8,10,14-15,17,25-26,28,33,36H,9,11-13,16H2,1-4H3,(H,34,35)/t25-,26-,28+/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)

More data for this
Ligand-Target Pair