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Compile Data Set for Download or QSAR

Found 15 hits of ec50 data for polymerid = 2148   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114571
PNG
(CHEMBL3608915)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(F)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1F)c1ccccc1
Show InChI InChI=1/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/s2
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n/an/an/an/a 724n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by luminometry


Eur J Med Chem 101: 163-78 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114572
PNG
(CHEMBL3608916)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(Cl)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1Cl)c1ccccc1
Show InChI InChI=1/C42H42Cl2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/s2
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n/an/an/an/a 1.04E+3n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by luminometry


Eur J Med Chem 101: 163-78 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114573
PNG
(CHEMBL3608920)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(C)(C)c2c1)c1ccccc1
Show InChI InChI=1/C45H48N6O8/c1-45(2)33-25-29(46-39(52)35-17-11-23-50(35)41(54)37(48-43(56)58-3)27-13-7-5-8-14-27)19-21-31(33)32-22-20-30(26-34(32)45)47-40(53)36-18-12-24-51(36)42(55)38(49-44(57)59-4)28-15-9-6-10-16-28/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t35-,36-,37+,38+/s2
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n/an/an/an/a 2.94E+3n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by luminometry


Eur J Med Chem 101: 163-78 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114568
PNG
(CHEMBL3608913)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C44H42F6N6O8/c1-63-41(61)53-35(25-11-5-3-6-12-25)39(59)55-21-9-15-33(55)37(57)51-27-17-19-29(31(23-27)43(45,46)47)30-20-18-28(24-32(30)44(48,49)50)52-38(58)34-16-10-22-56(34)40(60)36(54-42(62)64-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t33-,34-,35+,36+/s2
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n/an/an/an/a 4.64E+3n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by luminometry


Eur J Med Chem 101: 163-78 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114574
PNG
(CHEMBL3608921)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(F)(F)c2c1)c1ccccc1
Show InChI InChI=1/C43H42F2N6O8/c1-58-41(56)48-35(25-11-5-3-6-12-25)39(54)50-21-9-15-33(50)37(52)46-27-17-19-29-30-20-18-28(24-32(30)43(44,45)31(29)23-27)47-38(53)34-16-10-22-51(34)40(55)36(49-42(57)59-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35+,36+/s2
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n/an/an/an/a 1.39E+4n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by luminometry


Eur J Med Chem 101: 163-78 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50348709
PNG
(CHEMBL1801062)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CC(F)(F)C3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H14F3N5O/c20-13-3-1-2-12-10(6-14(28)25-15(12)13)9-27-17(11-7-19(21,22)8-11)26-16-18(27)24-5-4-23-16/h1-6,11H,7-9H2,(H,25,28)
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n/an/an/an/a 2.70E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 3.10E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50348732
PNG
(CHEMBL1801504)
Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C19H15F2N5O/c20-13-5-4-12-11(8-14(27)24-16(12)15(13)21)9-26-18(10-2-1-3-10)25-17-19(26)23-7-6-22-17/h4-8,10H,1-3,9H2,(H,24,27)
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n/an/an/an/a>3.80E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50275377
PNG
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O
Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50275432
PNG
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)
Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1
Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50348710
PNG
(CHEMBL1801506)
Show SMILES CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C19H17F2N5O/c1-10(2)7-14-24-18-19(23-6-5-22-18)26(14)9-11-8-15(27)25-17-12(11)3-4-13(20)16(17)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,27)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50348733
PNG
(CHEMBL1801060)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H16FN5O/c20-14-6-2-5-13-12(9-15(26)23-16(13)14)10-25-18(11-3-1-4-11)24-17-19(25)22-8-7-21-17/h2,5-9,11H,1,3-4,10H2,(H,23,26)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair