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PubMed code 25441013

Compile data set for download or QSAR
Found 49 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 3A4


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 (unknown origin)

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035582
PNG
(CHEMBL3357142)
Show SMILES CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H19FN2O3/c1-20(2,3)13-8-14(21)16(9-17(13)24)23-19(26)12-10-22-15-7-5-4-6-11(15)18(12)25/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035585
PNG
(CHEMBL3357139)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
Show InChI InChI=1S/C20H20N2O2/c1-20(2,3)13-8-10-14(11-9-13)22-19(24)16-12-21-17-7-5-4-6-15(17)18(16)23/h4-12H,1-3H3,(H,21,23)(H,22,24)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035580
PNG
(CHEMBL3357126)
Show SMILES CC(C)(C)c1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)16-10-13-8-9-23-18(13)11-19(16)25-21(27)15-12-24-17-7-5-4-6-14(17)20(15)26/h4-12,23H,1-3H3,(H,24,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035579
PNG
(CHEMBL3356646)
Show SMILES CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)17-12-24-19-10-13(8-9-14(17)19)25-21(27)16-11-23-18-7-5-4-6-15(18)20(16)26/h4-12,24H,1-3H3,(H,23,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035581
PNG
(CHEMBL3357141)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H20N2O3/c1-20(2,3)15-9-8-12(10-17(15)23)22-19(25)14-11-21-16-7-5-4-6-13(16)18(14)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)
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n/an/an/an/a 3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035591
PNG
(CHEMBL3357130)
Show SMILES CC(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C19H19N3O2/c1-11(2)13-8-7-12(9-16(13)20)22-19(24)15-10-21-17-6-4-3-5-14(17)18(15)23/h3-11H,20H2,1-2H3,(H,21,23)(H,22,24)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035593
PNG
(CHEMBL3357128)
Show SMILES Cc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C17H15N3O2/c1-10-6-7-11(8-14(10)18)20-17(22)13-9-19-15-5-3-2-4-12(15)16(13)21/h2-9H,18H2,1H3,(H,19,21)(H,20,22)
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n/an/an/an/a 6.00E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035596
PNG
(CHEMBL3356645)
Show SMILES CCc1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C20H17N3O2/c1-2-12-10-21-18-9-13(7-8-14(12)18)23-20(25)16-11-22-17-6-4-3-5-15(17)19(16)24/h3-11,21H,2H2,1H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035584
PNG
(CHEMBL3357140)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1F
Show InChI InChI=1S/C20H19FN2O2/c1-20(2,3)15-9-8-12(10-16(15)21)23-19(25)14-11-22-17-7-5-4-6-13(17)18(14)24/h4-11H,1-3H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035592
PNG
(CHEMBL3357129)
Show SMILES CCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C18H17N3O2/c1-2-11-7-8-12(9-15(11)19)21-18(23)14-10-20-16-6-4-3-5-13(16)17(14)22/h3-10H,2,19H2,1H3,(H,20,22)(H,21,23)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035602
PNG
(CHEMBL3356632)
Show SMILES CC(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
Show InChI InChI=1S/C19H18N2O2/c1-12(2)13-7-9-14(10-8-13)21-19(23)16-11-20-17-6-4-3-5-15(17)18(16)22/h3-12H,1-2H3,(H,20,22)(H,21,23)
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n/an/an/an/a 200n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035574
PNG
(CHEMBL3356628)
Show SMILES O=C(Nc1ccccc1CC#N)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H13N3O2/c19-10-9-12-5-1-3-7-15(12)21-18(23)14-11-20-16-8-4-2-6-13(16)17(14)22/h1-8,11H,9H2,(H,20,22)(H,21,23)
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n/an/an/an/a 8.50E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035580
PNG
(CHEMBL3357126)
Show SMILES CC(C)(C)c1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)16-10-13-8-9-23-18(13)11-19(16)25-21(27)15-12-24-17-7-5-4-6-14(17)20(15)26/h4-12,23H,1-3H3,(H,24,26)(H,25,27)
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n/an/an/an/a 97n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035583
PNG
(CHEMBL3357143)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2,3)14-8-13(21(22,23)24)16(9-17(14)27)26-19(29)12-10-25-15-7-5-4-6-11(15)18(12)28/h4-10,27H,1-3H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035587
PNG
(CHEMBL3357136)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO
Show InChI InChI=1S/C21H22N2O3/c1-21(2,3)17-9-8-14(10-13(17)12-24)23-20(26)16-11-22-18-7-5-4-6-15(18)19(16)25/h4-11,24H,12H2,1-3H3,(H,22,25)(H,23,26)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035588
PNG
(CHEMBL3357134)
Show SMILES COC(=O)Nc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)ccc1C(C)(C)C
Show InChI InChI=1S/C22H23N3O4/c1-22(2,3)16-10-9-13(11-18(16)25-21(28)29-4)24-20(27)15-12-23-17-8-6-5-7-14(17)19(15)26/h5-12H,1-4H3,(H,23,26)(H,24,27)(H,25,28)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035589
PNG
(CHEMBL3357132)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C20H21N3O2/c1-20(2,3)15-9-8-12(10-16(15)21)23-19(25)14-11-22-17-7-5-4-6-13(17)18(14)24/h4-11H,21H2,1-3H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035595
PNG
(CHEMBL3357125)
Show SMILES CCc1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C20H17N3O2/c1-2-12-9-13-7-8-21-17(13)10-18(12)23-20(25)15-11-22-16-6-4-3-5-14(16)19(15)24/h3-11,21H,2H2,1H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035599
PNG
(CHEMBL3356635)
Show SMILES O=C(Nc1ccc2CCNc2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H15N3O2/c22-17-13-3-1-2-4-15(13)20-10-14(17)18(23)21-12-6-5-11-7-8-19-16(11)9-12/h1-6,9-10,19H,7-8H2,(H,20,22)(H,21,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50032695
PNG
(CHEMBL3354673)
Show SMILES O=C(Nc1ccc2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H13N3O2/c22-17-13-3-1-2-4-15(13)20-10-14(17)18(23)21-12-6-5-11-7-8-19-16(11)9-12/h1-10,19H,(H,20,22)(H,21,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035576
PNG
(CHEMBL3356626)
Show SMILES O=C(Nc1ccccc1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C16H12N2O2/c19-15-12-8-4-5-9-14(12)17-10-13(15)16(20)18-11-6-2-1-3-7-11/h1-10H,(H,17,19)(H,18,20)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035579
PNG
(CHEMBL3356646)
Show SMILES CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)17-12-24-19-10-13(8-9-14(17)19)25-21(27)16-11-23-18-7-5-4-6-15(18)20(16)26/h4-12,24H,1-3H3,(H,23,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035600
PNG
(CHEMBL3356634)
Show SMILES O=C(Nc1ccc2[nH]ccc2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H13N3O2/c22-17-13-3-1-2-4-16(13)20-10-14(17)18(23)21-12-5-6-15-11(9-12)7-8-19-15/h1-10,19H,(H,20,22)(H,21,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035583
PNG
(CHEMBL3357143)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2,3)14-8-13(21(22,23)24)16(9-17(14)27)26-19(29)12-10-25-15-7-5-4-6-11(15)18(12)28/h4-10,27H,1-3H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035594
PNG
(CHEMBL3357127)
Show SMILES Nc1cccc(NC(=O)c2c[nH]c3ccccc3c2=O)c1
Show InChI InChI=1S/C16H13N3O2/c17-10-4-3-5-11(8-10)19-16(21)13-9-18-14-7-2-1-6-12(14)15(13)20/h1-9H,17H2,(H,18,20)(H,19,21)
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n/an/an/an/a 6.90E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035597
PNG
(CHEMBL3356638)
Show SMILES O=C(Nc1ccc2cn[nH]c2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C17H12N4O2/c22-16-12-3-1-2-4-14(12)18-9-13(16)17(23)20-11-6-5-10-8-19-21-15(10)7-11/h1-9H,(H,18,22)(H,19,21)(H,20,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035601
PNG
(CHEMBL3356633)
Show SMILES O=C(Nc1ccc2ccccc2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C20H14N2O2/c23-19-16-7-3-4-8-18(16)21-12-17(19)20(24)22-15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,21,23)(H,22,24)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035604
PNG
(CHEMBL3356630)
Show SMILES CC(C)c1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C19H18N2O2/c1-12(2)13-7-3-6-10-17(13)21-19(23)15-11-20-16-9-5-4-8-14(16)18(15)22/h3-12H,1-2H3,(H,20,22)(H,21,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035575
PNG
(CHEMBL3356627)
Show SMILES CCc1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H16N2O2/c1-2-12-7-3-5-9-15(12)20-18(22)14-11-19-16-10-6-4-8-13(16)17(14)21/h3-11H,2H2,1H3,(H,19,21)(H,20,22)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035577
PNG
(CHEMBL3356625)
Show SMILES Oc1c(ccc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C25H21NO2/c27-24-22-14-8-7-13-21(22)15-16-23(24)25(28)26(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20/h1-16,27H,17-18H2
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035582
PNG
(CHEMBL3357142)
Show SMILES CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H19FN2O3/c1-20(2,3)13-8-14(21)16(9-17(13)24)23-19(26)12-10-22-15-7-5-4-6-11(15)18(12)25/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035590
PNG
(CHEMBL3357131)
Show SMILES CCCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C19H19N3O2/c1-2-5-12-8-9-13(10-16(12)20)22-19(24)15-11-21-17-7-4-3-6-14(17)18(15)23/h3-4,6-11H,2,5,20H2,1H3,(H,21,23)(H,22,24)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035598
PNG
(CHEMBL3356636)
Show SMILES Cn1ccc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc12
Show InChI InChI=1S/C19H15N3O2/c1-22-9-8-12-6-7-13(10-17(12)22)21-19(24)15-11-20-16-5-3-2-4-14(16)18(15)23/h2-11H,1H3,(H,20,23)(H,21,24)
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n/an/an/an/a 6.40E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/an/an/a 236n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035586
PNG
(CHEMBL3357138)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1S(N)(=O)=O
Show InChI InChI=1S/C20H21N3O4S/c1-20(2,3)15-9-8-12(10-17(15)28(21,26)27)23-19(25)14-11-22-16-7-5-4-6-13(16)18(14)24/h4-11H,1-3H3,(H,22,24)(H,23,25)(H2,21,26,27)
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n/an/an/an/a 5.10E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50032693
PNG
(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/an/an/a 3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035581
PNG
(CHEMBL3357141)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H20N2O3/c1-20(2,3)15-9-8-12(10-17(15)23)22-19(25)14-11-21-16-7-5-4-6-13(16)18(14)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)
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n/an/an/an/a 5n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50032694
PNG
(CHEMBL3354672)
Show SMILES O=C(N(Cc1ccccc1)Cc1ccccc1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C24H20N2O2/c27-23-20-13-7-8-14-22(20)25-15-21(23)24(28)26(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15H,16-17H2,(H,25,27)
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n/an/an/an/a 2.10E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035603
PNG
(CHEMBL3356631)
Show SMILES CCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
Show InChI InChI=1S/C18H16N2O2/c1-2-12-7-9-13(10-8-12)20-18(22)15-11-19-16-6-4-3-5-14(16)17(15)21/h3-11H,2H2,1H3,(H,19,21)(H,20,22)
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n/an/an/an/a 800n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035573
PNG
(CHEMBL3356629)
Show SMILES CCc1cccc(CC)c1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C20H20N2O2/c1-3-13-8-7-9-14(4-2)18(13)22-20(24)16-12-21-17-11-6-5-10-15(17)19(16)23/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50035578
PNG
(CHEMBL3356621)
Show SMILES O=C(N(Cc1ccccc1)Cc1ccccc1)c1cnc2ccccc2c1
Show InChI InChI=1S/C24H20N2O/c27-24(22-15-21-13-7-8-14-23(21)25-16-22)26(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20/h1-16H,17-18H2
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n/an/an/an/a 1.60E+4n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay

J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%