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Patent code US10022352

Compile Data Set for Download or QSAR
Found 15 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
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281058
PNG
(US10022352, Compound 319)
Show SMILES COc1ccc(cc1)C1(CC1(C)C)C(=O)Nc1ccc2n(C[C@@H](O)CO)c(cc2c1)C(C)(C)C
Show InChI InChI=1S/C28H36N2O4/c1-26(2,3)24-14-18-13-20(9-12-23(18)30(24)15-21(32)16-31)29-25(33)28(17-27(28,4)5)19-7-10-22(34-6)11-8-19/h7-14,21,31-32H,15-17H2,1-6H3,(H,29,33)/t21-,28?/m1/s1
PDB

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n/an/an/an/a 39.1n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281053
PNG
(US10022352, Compound 314)
Show SMILES CC1(C)CCn2c1cc1cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc21
Show InChI InChI=1S/C24H21F3N2O3/c1-22(2)7-8-29-17-12-15(25)16(9-13(17)10-20(22)29)28-21(30)23(5-6-23)14-3-4-18-19(11-14)32-24(26,27)31-18/h3-4,9-12H,5-8H2,1-2H3,(H,28,30)
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n/an/an/an/a 228n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281048
PNG
(US10022352, Compound 309)
Show SMILES CN(C)CCn1c(cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc12)C(C)(C)C
Show InChI InChI=1S/C27H30F3N3O3/c1-25(2,3)23-13-16-12-19(18(28)15-20(16)33(23)11-10-32(4)5)31-24(34)26(8-9-26)17-6-7-21-22(14-17)36-27(29,30)35-21/h6-7,12-15H,8-11H2,1-5H3,(H,31,34)
PDB

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n/an/an/an/a 38.1n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281060
PNG
(US10022352, Compound 321)
Show SMILES CC(C)(C)c1cc2cc(NC(=O)C3(CC3)c3ccc(N)c(O)c3)ccc2n1C[C@@H](O)CO
Show InChI InChI=1S/C25H31N3O4/c1-24(2,3)22-11-15-10-17(5-7-20(15)28(22)13-18(30)14-29)27-23(32)25(8-9-25)16-4-6-19(26)21(31)12-16/h4-7,10-12,18,29-31H,8-9,13-14,26H2,1-3H3,(H,27,32)/t18-/m1/s1
PDB

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n/an/an/an/a 1.81E+3n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281047
PNG
(US10022352, Compound 308)
Show SMILES CC(C)(CCOC[C@@H](O)CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1C[C@@H](O)CO
Show InChI InChI=1S/C30H35F3N2O8/c1-28(2,7-8-41-16-20(39)15-37)26-10-17-9-22(21(31)12-23(17)35(26)13-19(38)14-36)34-27(40)29(5-6-29)18-3-4-24-25(11-18)43-30(32,33)42-24/h3-4,9-12,19-20,36-39H,5-8,13-16H2,1-2H3,(H,34,40)/t19-,20+/m1/s1
PDB

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n/an/an/an/a 3.10E+3n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281049
PNG
(US10022352, Compound 310 | US10022352, Compound 31...)
Show SMILES CC(C)(C)c1cc2cc(NC(=O)C3(CC3)c3ccc4OCOc4c3)c(F)cc2n1C[C@@H](O)CO
Show InChI InChI=1S/C26H29FN2O5/c1-25(2,3)23-9-15-8-19(18(27)11-20(15)29(23)12-17(31)13-30)28-24(32)26(6-7-26)16-4-5-21-22(10-16)34-14-33-21/h4-5,8-11,17,30-31H,6-7,12-14H2,1-3H3,(H,28,32)/t17-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281051
PNG
(US10022352, Compound 312)
Show SMILES CC(C)(C)c1cc2c(C#N)c(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)ccc2n1CCO
Show InChI InChI=1S/C26H25F2N3O4/c1-24(2,3)22-13-16-17(14-29)18(5-6-19(16)31(22)10-11-32)30-23(33)25(8-9-25)15-4-7-20-21(12-15)35-26(27,28)34-20/h4-7,12-13,32H,8-11H2,1-3H3,(H,30,33)
PDB

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n/an/an/an/a 181n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281052
PNG
(US10022352, Compound 313)
Show SMILES CC(C)(C)c1cc2c(C#N)c(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)ccc2[nH]1
PDB

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n/an/an/an/a 284n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281055
PNG
(US10022352, Compound 316)
Show SMILES CC(C)(CCOC[C@@H](O)CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2[nH]1
PDB

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n/an/an/an/a 285n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281049
PNG
(US10022352, Compound 310 | US10022352, Compound 31...)
Show SMILES CC(C)(C)c1cc2cc(NC(=O)C3(CC3)c3ccc4OCOc4c3)c(F)cc2n1C[C@@H](O)CO
Show InChI InChI=1S/C26H29FN2O5/c1-25(2,3)23-9-15-8-19(18(27)11-20(15)29(23)12-17(31)13-30)28-24(32)26(6-7-26)16-4-5-21-22(10-16)34-14-33-21/h4-5,8-11,17,30-31H,6-7,12-14H2,1-3H3,(H,28,32)/t17-/m1/s1
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n/an/an/an/a 65.9n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281054
PNG
(US10022352, Compound 315)
Show SMILES CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1C[C@@H](O)CO
Show InChI InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
PDB

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n/an/an/an/a 272n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281059
PNG
(US10022352, Compound 320)
Show SMILES CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2[nH]1
PDB

UniProtKB/SwissProt

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n/an/an/an/a 4.32E+3n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281046
PNG
(US10022352, Compound 307)
Show SMILES CC(C)(C)c1cc2cc(NC(=O)C3(CC3)c3ccc4CCCc4c3)ccc2n1C[C@@H](O)CO
Show InChI InChI=1S/C28H34N2O3/c1-27(2,3)25-15-20-14-22(9-10-24(20)30(25)16-23(32)17-31)29-26(33)28(11-12-28)21-8-7-18-5-4-6-19(18)13-21/h7-10,13-15,23,31-32H,4-6,11-12,16-17H2,1-3H3,(H,29,33)/t23-/m1/s1
PDB

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n/an/an/an/a 981n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281050
PNG
(US10022352, Compound 311)
Show SMILES CC(C)(CCO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1C[C@@H](O)CO
Show InChI InChI=1S/C27H29F3N2O6/c1-25(2,7-8-33)23-10-15-9-19(18(28)12-20(15)32(23)13-17(35)14-34)31-24(36)26(5-6-26)16-3-4-21-22(11-16)38-27(29,30)37-21/h3-4,9-12,17,33-35H,5-8,13-14H2,1-2H3,(H,31,36)/t17-/m1/s1
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n/an/an/an/a 81.8n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM281056
PNG
(US10022352, Compound 317)
Show SMILES COc1ccc(cc1)C1(CC1(C)C)C(=O)Nc1ccc2[nH]c(cc2c1)C(C)(C)C
PDB

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n/an/an/an/a 4.53E+3n/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Single-Channel Recordings activity of wt-CFTR and temperature-corrected ΔF508-CFTR expressed in NIH3T3 cells was observed using excised inside-o...


US Patent US10022352 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%