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PubMed code 25597006

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
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 2C9


(Homo sapiens (Human))		BDBM50061235
PNG
(CHEMBL3393730)
Show SMILES [H][C@]1(C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc([nH]1)-c1ccc(cc1)-c1ccc(s1)-c1cc2[nH]c(nc2s1)[C@]1([H])C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,46,53)(H,47,54)/b28-25-,31-26-,33-32+/t23-,24-,29-,30-,34-,35-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50061235
PNG
(CHEMBL3393730)
Show SMILES [H][C@]1(C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc([nH]1)-c1ccc(cc1)-c1ccc(s1)-c1cc2[nH]c(nc2s1)[C@]1([H])C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,46,53)(H,47,54)/b28-25-,31-26-,33-32+/t23-,24-,29-,30-,34-,35-/m0/s1
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n/an/a 2.51E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50061236
PNG
(CHEMBL3120454)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cc2[nH]c(nc2s1)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H52N8O6S/c1-23(2)36(48-43(55)57-7)41(53)51-21-25(5)17-33(51)38-45-20-32(47-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)35-19-31-40(59-35)50-39(46-31)34-18-26(6)22-52(34)42(54)37(24(3)4)49-44(56)58-8/h9-16,19-20,23-26,33-34,36-37H,17-18,21-22H2,1-8H3,(H,48,55)(H,49,56)/b28-27-,32-29-,35-30+/t25-,26-,33-,34-,36-,37-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50061235
PNG
(CHEMBL3393730)
Show SMILES [H][C@]1(C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc([nH]1)-c1ccc(cc1)-c1ccc(s1)-c1cc2[nH]c(nc2s1)[C@]1([H])C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,46,53)(H,47,54)/b28-25-,31-26-,33-32+/t23-,24-,29-,30-,34-,35-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50061236
PNG
(CHEMBL3120454)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cc2[nH]c(nc2s1)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H52N8O6S/c1-23(2)36(48-43(55)57-7)41(53)51-21-25(5)17-33(51)38-45-20-32(47-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)35-19-31-40(59-35)50-39(46-31)34-18-26(6)22-52(34)42(54)37(24(3)4)49-44(56)58-8/h9-16,19-20,23-26,33-34,36-37H,17-18,21-22H2,1-8H3,(H,48,55)(H,49,56)/b28-27-,32-29-,35-30+/t25-,26-,33-,34-,36-,37-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50061235
PNG
(CHEMBL3393730)
Show SMILES [H][C@]1(C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc([nH]1)-c1ccc(cc1)-c1ccc(s1)-c1cc2[nH]c(nc2s1)[C@]1([H])C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,46,53)(H,47,54)/b28-25-,31-26-,33-32+/t23-,24-,29-,30-,34-,35-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50061236
PNG
(CHEMBL3120454)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cc2[nH]c(nc2s1)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H52N8O6S/c1-23(2)36(48-43(55)57-7)41(53)51-21-25(5)17-33(51)38-45-20-32(47-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)35-19-31-40(59-35)50-39(46-31)34-18-26(6)22-52(34)42(54)37(24(3)4)49-44(56)58-8/h9-16,19-20,23-26,33-34,36-37H,17-18,21-22H2,1-8H3,(H,48,55)(H,49,56)/b28-27-,32-29-,35-30+/t25-,26-,33-,34-,36-,37-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50061236
PNG
(CHEMBL3120454)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cc2[nH]c(nc2s1)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H52N8O6S/c1-23(2)36(48-43(55)57-7)41(53)51-21-25(5)17-33(51)38-45-20-32(47-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)35-19-31-40(59-35)50-39(46-31)34-18-26(6)22-52(34)42(54)37(24(3)4)49-44(56)58-8/h9-16,19-20,23-26,33-34,36-37H,17-18,21-22H2,1-8H3,(H,48,55)(H,49,56)/b28-27-,32-29-,35-30+/t25-,26-,33-,34-,36-,37-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay

Bioorg Med Chem Lett 25: 940-3 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.044
BindingDB Entry DOI: 10.7270/Q2SX6FWC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%