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Compile Data Set for Download or QSAR

Found 123 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 2D6' 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 2D6


(Homo sapiens (Human))
BDBM223398
PNG
(US9315520, Comparator 2 | US9315520, Comparator 3 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H20F3N5O3S/c1-10-6-11-8-32-19(24)28-20(11,9-30-10)16-13(21)3-5-15(26-16)27-17(29)14-4-2-12(7-25-14)31-18(22)23/h2-5,7,10-11,18H,6,8-9H2,1H3,(H2,24,28)(H,26,27,29)/t10-,11-,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)/t10-,16+,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)/t10-,16+,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223398
PNG
(US9315520, Comparator 2 | US9315520, Comparator 3 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H20F3N5O3S/c1-10-6-11-8-32-19(24)28-20(11,9-30-10)16-13(21)3-5-15(26-16)27-17(29)14-4-2-12(7-25-14)31-18(22)23/h2-5,7,10-11,18H,6,8-9H2,1H3,(H2,24,28)(H,26,27,29)/t10-,11-,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223406
PNG
(US9315520, Comparator 4 | US9605007, Comparator 4)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H19F3N4O3S/c21-15-3-1-12(26-17(28)16-4-2-13(8-25-16)30-18(22)23)7-14(15)20-10-29-6-5-11(20)9-31-19(24)27-20/h1-4,7-8,11,18H,5-6,9-10H2,(H2,24,27)(H,26,28)/t11-,20-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM280739
PNG
(US10030026, Compound LX-1)
Show SMILES FC(F)(F)c1ccc(cc1)C(F)(F)CN1CCC(CC1)Nc1ncnc2[nH]ncc12
Show InChI InChI=1S/C19H19F5N6/c20-18(21,12-1-3-13(4-2-12)19(22,23)24)10-30-7-5-14(6-8-30)28-16-15-9-27-29-17(15)26-11-25-16/h1-4,9,11,14H,5-8,10H2,(H2,25,26,27,28,29)
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n/an/a 1.00E+3n/an/an/an/a7.4n/a



Rugen Holdings (Cayman) Limited

US Patent


Assay Description
Inhibitory activities of test compounds on 5 major isoforms of CYP P450 were evaluated by using pooled human liver microsome (HLM, purchased from BD ...


US Patent US9567341 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM287604
PNG
(US9567341, Compound C-175)
Show SMILES Fc1ccc(cc1)C(F)(F)CN1CCC(CC1)Nc1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H20F3N5/c20-14-3-1-13(2-4-14)19(21,22)11-27-9-6-15(7-10-27)26-18-16-5-8-23-17(16)24-12-25-18/h1-5,8,12,15H,6-7,9-11H2,(H2,23,24,25,26)
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n/an/a 2.30E+3n/an/an/an/a7.4n/a



Rugen Holdings (Cayman) Limited

US Patent


Assay Description
Inhibitory activities of test compounds on 5 major isoforms of CYP P450 were evaluated by using pooled human liver microsome (HLM, purchased from BD ...


US Patent US9567341 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM287603
PNG
(US9567341, Compound C-179)
Show SMILES FC(F)c1ccc(cc1)C(F)(F)CN1CCC(CC1)Nc1ncnc2[nH]ccc12
Show InChI InChI=1S/C20H21F4N5/c21-17(22)13-1-3-14(4-2-13)20(23,24)11-29-9-6-15(7-10-29)28-19-16-5-8-25-18(16)26-12-27-19/h1-5,8,12,15,17H,6-7,9-11H2,(H2,25,26,27,28)
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n/an/a 4.90E+3n/an/an/an/a7.4n/a



Rugen Holdings (Cayman) Limited

US Patent


Assay Description
Inhibitory activities of test compounds on 5 major isoforms of CYP P450 were evaluated by using pooled human liver microsome (HLM, purchased from BD ...


US Patent US9567341 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317021
PNG
(US9617267, Compound P-2009 | US9617267, Compound P...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C=O
Show InChI InChI=1S/C14H8F5NO3S/c15-11-5-6-12(13(16)10(11)7-21)20-24(22,23)9-3-1-8(2-4-9)14(17,18)19/h1-7,20H
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM287602
PNG
(US9567341, Compound C-178)
Show SMILES FC(F)(F)c1ccc(cc1)C(F)(F)CN1CCC(CC1)Nc1ncnc2[nH]ccc12
Show InChI InChI=1S/C20H20F5N5/c21-19(22,13-1-3-14(4-2-13)20(23,24)25)11-30-9-6-15(7-10-30)29-18-16-5-8-26-17(16)27-12-28-18/h1-5,8,12,15H,6-7,9-11H2,(H2,26,27,28,29)
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n/an/a 6.70E+3n/an/an/an/a7.4n/a



Rugen Holdings (Cayman) Limited

US Patent


Assay Description
Inhibitory activities of test compounds on 5 major isoforms of CYP P450 were evaluated by using pooled human liver microsome (HLM, purchased from BD ...


US Patent US9567341 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317021
PNG
(US9617267, Compound P-2009 | US9617267, Compound P...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C=O
Show InChI InChI=1S/C14H8F5NO3S/c15-11-5-6-12(13(16)10(11)7-21)20-24(22,23)9-3-1-8(2-4-9)14(17,18)19/h1-7,20H
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n/an/a 7.50E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317007
PNG
(N-{2,4-Difluoro-3-[4-(2- methoxy-ethylamino)-7H- p...)
Show SMILES COCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C23H18F5N5O4S/c1-37-9-8-29-21-17-14(10-30-22(17)32-11-31-21)20(34)18-15(24)6-7-16(19(18)25)33-38(35,36)13-4-2-12(3-5-13)23(26,27)28/h2-7,10-11,33H,8-9H2,1H3,(H2,29,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317008
PNG
(N-{3-[4-(2-Dimethylamino- ethylamino)-7H-pyrrolo[2...)
Show SMILES CN(C)CCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C24H21F5N6O3S/c1-35(2)10-9-30-22-18-15(11-31-23(18)33-12-32-22)21(36)19-16(25)7-8-17(20(19)26)34-39(37,38)14-5-3-13(4-6-14)24(27,28)29/h3-8,11-12,34H,9-10H2,1-2H3,(H2,30,31,32,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317009
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(oxeta...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4COC4)c23)c1F
Show InChI InChI=1S/C19H19F2N5O4S/c1-2-5-31(28,29)26-13-4-3-12(20)15(16(13)21)17(27)11-6-22-18-14(11)19(24-9-23-18)25-10-7-30-8-10/h3-4,6,9-10,26H,2,5,7-8H2,1H3,(H2,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317010
PNG
(N-[2,4-Difluoro-3-(4- pyrrolidin-1-yl-7H- pyrrolo[...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(N3CCCC3)c12
Show InChI InChI=1S/C24H18F5N5O3S/c25-16-7-8-17(33-38(36,37)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(35)15-11-30-22-18(15)23(32-12-31-22)34-9-1-2-10-34/h3-8,11-12,33H,1-2,9-10H2,(H,30,31,32)
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317011
PNG
(N-{2,4-Difluoro-3-[4-(1- methyl-1H-pyrazol-4- ylam...)
Show SMILES Cn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(cc5)C(F)(F)F)c4F)c23)cn1
Show InChI InChI=1S/C24H16F5N7O3S/c1-36-10-13(8-33-36)34-23-18-15(9-30-22(18)31-11-32-23)21(37)19-16(25)6-7-17(20(19)26)35-40(38,39)14-4-2-12(3-5-14)24(27,28)29/h2-11,35H,1H3,(H2,30,31,32,34)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317012
PNG
(N-{3-[4-(1-Ethyl-1H-pyrazol- 4-ylamino)-7H-pyrrolo...)
Show SMILES CCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(cc5)C(F)(F)F)c4F)c23)cn1
Show InChI InChI=1S/C25H18F5N7O3S/c1-2-37-11-14(9-34-37)35-24-19-16(10-31-23(19)32-12-33-24)22(38)20-17(26)7-8-18(21(20)27)36-41(39,40)15-5-3-13(4-6-15)25(28,29)30/h3-12,36H,2H2,1H3,(H2,31,32,33,35)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317030
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
Show InChI InChI=1S/C22H18F3N5O3S/c1-11(2)29-22-17-12(9-26-21(17)27-10-28-22)20(31)18-14(24)7-8-15(19(18)25)30-34(32,33)16-6-4-3-5-13(16)23/h3-11,30H,1-2H3,(H2,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317031
PNG
(Propane-1-sulfonic acid [3- (4-benzylamino-7H- pyr...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCc4ccccc4)c23)c1F
Show InChI InChI=1S/C23H21F2N5O3S/c1-2-10-34(32,33)30-17-9-8-16(24)19(20(17)25)21(31)15-12-27-23-18(15)22(28-13-29-23)26-11-14-6-4-3-5-7-14/h3-9,12-13,30H,2,10-11H2,1H3,(H2,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317032
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(pyrid...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccccn4)c23)c1F
Show InChI InChI=1S/C21H18F2N6O3S/c1-2-9-33(31,32)29-14-7-6-13(22)17(18(14)23)19(30)12-10-25-20-16(12)21(27-11-26-20)28-15-5-3-4-8-24-15/h3-8,10-11,29H,2,9H2,1H3,(H2,24,25,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317033
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(pyrid...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccnc4)c23)c1F
Show InChI InChI=1S/C21H18F2N6O3S/c1-2-8-33(31,32)29-15-6-5-14(22)17(18(15)23)19(30)13-10-25-20-16(13)21(27-11-26-20)28-12-4-3-7-24-9-12/h3-7,9-11,29H,2,8H2,1H3,(H2,25,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317034
PNG
(Propane-1-sulfonic acid {3- [4-(cyclopropylmethyl-...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F
Show InChI InChI=1S/C20H21F2N5O3S/c1-2-7-31(29,30)27-14-6-5-13(21)16(17(14)22)18(28)12-9-24-20-15(12)19(25-10-26-20)23-8-11-3-4-11/h5-6,9-11,27H,2-4,7-8H2,1H3,(H2,23,24,25,26)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317035
PNG
(Propane-1-sulfonic acid [3- (4-cyclopentylamino-7H...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCCC4)c23)c1F
Show InChI InChI=1S/C21H23F2N5O3S/c1-2-9-32(30,31)28-15-8-7-14(22)17(18(15)23)19(29)13-10-24-20-16(13)21(26-11-25-20)27-12-5-3-4-6-12/h7-8,10-12,28H,2-6,9H2,1H3,(H2,24,25,26,27)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317036
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(6-met...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)nc4)c23)c1F
Show InChI InChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317037
PNG
(Propane-1-sulfonic acid {3- [4-(1,3-dimethyl-1H-py...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cn(C)nc4C)c23)c1F
Show InChI InChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)29-14-6-5-13(22)17(18(14)23)19(31)12-8-24-20-16(12)21(26-10-25-20)27-15-9-30(3)28-11(15)2/h5-6,8-10,29H,4,7H2,1-3H3,(H2,24,25,26,27)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317038
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(2-flu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)cc4F)c23)c1F
Show InChI InChI=1S/C23H20F3N5O4S/c1-3-8-36(33,34)31-17-7-5-14(24)19(20(17)26)21(32)13-10-27-22-18(13)23(29-11-28-22)30-16-6-4-12(35-2)9-15(16)25/h4-7,9-11,31H,3,8H2,1-2H3,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317039
PNG
(N-[3-(4-Cyclopropylamino- 7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Fc1ccccc1S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CC4)c23)c1F
Show InChI InChI=1S/C22H16F3N5O3S/c23-13-3-1-2-4-16(13)34(32,33)30-15-8-7-14(24)18(19(15)25)20(31)12-9-26-21-17(12)22(28-10-27-21)29-11-5-6-11/h1-4,7-11,30H,5-6H2,(H2,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317040
PNG
(N-[3-(4-Cyclopropylamino- 7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Fc1ccc(F)c(c1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CC4)c23)c1F
Show InChI InChI=1S/C22H15F4N5O3S/c23-10-1-4-13(24)16(7-10)35(33,34)31-15-6-5-14(25)18(19(15)26)20(32)12-8-27-21-17(12)22(29-9-28-21)30-11-2-3-11/h1,4-9,11,31H,2-3H2,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317041
PNG
(N-[3-(4-Cyclopropyl-7H- pyrrolo[2,3-d]pyrimidine-5...)
Show SMILES Fc1ccc(F)c(c1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C4CC4)c23)c1F
Show InChI InChI=1S/C22H14F4N4O3S/c23-11-3-4-13(24)16(7-11)34(32,33)30-15-6-5-14(25)18(19(15)26)21(31)12-8-27-22-17(12)20(10-1-2-10)28-9-29-22/h3-10,30H,1-2H2,(H,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317042
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12
Show InChI InChI=1S/C22H17F4N5O3S/c1-10(2)30-22-17-12(8-27-21(17)28-9-29-22)20(32)18-14(25)5-6-15(19(18)26)31-35(33,34)16-7-11(23)3-4-13(16)24/h3-10,31H,1-2H3,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317043
PNG
(N-{3-[4-(Cyclopropylmethyl- amino)-7H-pyrrolo[2,3-...)
Show SMILES Fc1ccc(F)c(c1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F
Show InChI InChI=1S/C23H17F4N5O3S/c24-12-3-4-14(25)17(7-12)36(34,35)32-16-6-5-15(26)19(20(16)27)21(33)13-9-29-23-18(13)22(30-10-31-23)28-8-11-1-2-11/h3-7,9-11,32H,1-2,8H2,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317044
PNG
(N-{2,4-Difluoro-3-[4-(3- methoxy-phenylamino)-7H- ...)
Show SMILES COc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c23)c1
Show InChI InChI=1S/C26H17F4N5O4S/c1-39-15-4-2-3-14(10-15)34-26-21-16(11-31-25(21)32-12-33-26)24(36)22-18(29)7-8-19(23(22)30)35-40(37,38)20-9-13(27)5-6-17(20)28/h2-12,35H,1H3,(H2,31,32,33,34)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317045
PNG
(N-{3-[4-(1-Ethyl-1H-pyrazol- 4-ylamino)-7H-pyrrolo...)
Show SMILES CCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c23)cn1
Show InChI InChI=1S/C24H17F4N7O3S/c1-2-35-10-13(8-32-35)33-24-19-14(9-29-23(19)30-11-31-24)22(36)20-16(27)5-6-17(21(20)28)34-39(37,38)18-7-12(25)3-4-15(18)26/h3-11,34H,2H2,1H3,(H2,29,30,31,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317046
PNG
(N-{2,4-Difluoro-3-[4-(3- methoxy-phenylamino)-7H- ...)
Show SMILES COc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccccc5F)c4F)c23)c1
Show InChI InChI=1S/C26H18F3N5O4S/c1-38-15-6-4-5-14(11-15)33-26-21-16(12-30-25(21)31-13-32-26)24(35)22-18(28)9-10-19(23(22)29)34-39(36,37)20-8-3-2-7-17(20)27/h2-13,34H,1H3,(H2,30,31,32,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317047
PNG
(N-{2,4-Difluoro-3-[4-(2- methoxy-ethylamino)-7H- p...)
Show SMILES COCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
Show InChI InChI=1S/C22H18F3N5O4S/c1-34-9-8-26-21-17-12(10-27-22(17)29-11-28-21)20(31)18-14(24)6-7-15(19(18)25)30-35(32,33)16-5-3-2-4-13(16)23/h2-7,10-11,30H,8-9H2,1H3,(H2,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317048
PNG
(N-{3-[4-(1-Ethyl-1H-pyrazol- 4-ylamino)-7H-pyrrolo...)
Show SMILES CCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccccc5F)c4F)c23)cn1
Show InChI InChI=1S/C24H18F3N7O3S/c1-2-34-11-13(9-31-34)32-24-19-14(10-28-23(19)29-12-30-24)22(35)20-16(26)7-8-17(21(20)27)33-38(36,37)18-6-4-3-5-15(18)25/h3-12,33H,2H2,1H3,(H2,28,29,30,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317049
PNG
(N-{3-[4-(1,3-Dimethyl-1H- pyrazol-4-ylamino)-7H- p...)
Show SMILES Cc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
Show InChI InChI=1S/C24H18F3N7O3S/c1-12-17(10-34(2)32-12)31-24-19-13(9-28-23(19)29-11-30-24)22(35)20-15(26)7-8-16(21(20)27)33-38(36,37)18-6-4-3-5-14(18)25/h3-11,33H,1-2H3,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
PDB

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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
PDB

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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM317013
PNG
(US9617267, Compound P-2001 | US9617267, Compound P...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F
Show InChI InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
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