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Compile Data Set for Download or QSAR

Found 256 hits of Enz. Inhib. data with enzyme = 'Cystic fibrosis transmembrane conductance regulator' 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
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM300426
PNG
(US10130622, Example 00005)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C
Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
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US Patent
n/an/a 40n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM300426
PNG
(US10130622, Example 00005)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C
Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
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n/an/a 103n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM300427
PNG
(US10130622, Example 00006)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(CC2)OC)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C26H33N5O5S/c1-35-15-16-37(33,34)29-26(32)21-17-22(30-13-11-20(36-2)12-14-30)23-24(18-7-6-8-18)28-31(25(23)27-21)19-9-4-3-5-10-19/h3-5,9-10,17-18,20H,6-8,11-16H2,1-2H3,(H,29,32)
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n/an/a 104n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM300428
PNG
(BDBM300430 | US10130622, Example 00007)
Show SMILES CS(=O)(=O)NC(=O)c1cc(-c2ccc(nc2)N2CCC(CC2)C#N)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C29H29N7O3S/c1-40(38,39)34-29(37)24-16-23(21-10-11-25(31-18-21)35-14-12-19(17-30)13-15-35)26-27(20-6-5-7-20)33-36(28(26)32-24)22-8-3-2-4-9-22/h2-4,8-11,16,18-20H,5-7,12-15H2,1H3,(H,34,37)
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n/an/a 138n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM50088373
PNG
(CHEBI:46295 | VARDENAFIL | Vardenafil | cid_110634)
Show SMILES CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
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n/an/a 140n/an/an/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200228
PNG
(AB01275474-01 | cid_24871309)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM300428
PNG
(BDBM300430 | US10130622, Example 00007)
Show SMILES CS(=O)(=O)NC(=O)c1cc(-c2ccc(nc2)N2CCC(CC2)C#N)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C29H29N7O3S/c1-40(38,39)34-29(37)24-16-23(21-10-11-25(31-18-21)35-14-12-19(17-30)13-15-35)26-27(20-6-5-7-20)33-36(28(26)32-24)22-8-3-2-4-9-22/h2-4,8-11,16,18-20H,5-7,12-15H2,1H3,(H,34,37)
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n/an/a 3.25E+3n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200233
PNG
(AB00053810_11 | cid_2016)
Show SMILES C[n+]1c2cc(N)ccc2cc2ccc(N)cc12
Show InChI InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1
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n/an/a 5.71E+3n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM300427
PNG
(US10130622, Example 00006)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(CC2)OC)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C26H33N5O5S/c1-35-15-16-37(33,34)29-26(32)21-17-22(30-13-11-20(36-2)12-14-30)23-24(18-7-6-8-18)28-31(25(23)27-21)19-9-4-3-5-10-19/h3-5,9-10,17-18,20H,6-8,11-16H2,1-2H3,(H,29,32)
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n/an/a>6.67E+3n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 8.88E+3n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50015214
PNG
(6-chloro-2-methoxy-9-acridinyl(4-diethylamino-1-me...)
Show SMILES CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
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n/an/a 1.99E+4n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200230
PNG
(AB00984802-01 | cid_73673997)
Show SMILES COc1cc(\C=C(\C#N)c2nc(C)cs2)cc2OCOc12
Show InChI InChI=1S/C15H12N2O3S/c1-9-7-21-15(17-9)11(6-16)3-10-4-12(18-2)14-13(5-10)19-8-20-14/h3-5,7H,8H2,1-2H3/b11-3-
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n/an/a 2.10E+4n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200229
PNG
(AB00694549-11 | Atropine | cid_174174)
Show SMILES CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
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n/an/a 2.14E+4n/an/an/an/an/an/a



Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50018518
PNG
(((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphtha...)
Show SMILES CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
Show InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50364890
PNG
(Amixin IC | TILORONE | cid_5475)
Show SMILES CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
Show InChI InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200232
PNG
(AB01003479-01 | cid_45913338)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1cn2cccnc2n1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C20H16N4O4S/c25-29(26,16-6-7-18-19(12-16)28-11-10-27-18)23-15-4-2-14(3-5-15)17-13-24-9-1-8-21-20(24)22-17/h1-9,12-13,23H,10-11H2
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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200234
PNG
(AB00053570_02 | cid_4068)
Show SMILES [O-]C(=O)c1ccccc1-c1c2cc(Br)c(=O)cc2oc2c([Hg])c([O-])c(Br)cc12
Show InChI InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/p-2
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200231
PNG
(AB01004372-01 | cid_42067840)
Show SMILES [O-][N+](=O)c1ccc2N(Cc3ccc(cc3F)C#N)CCc2c1
Show InChI InChI=1S/C16H12FN3O2/c17-15-7-11(9-18)1-2-13(15)10-19-6-5-12-8-14(20(21)22)3-4-16(12)19/h1-4,7-8H,5-6,10H2
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM18376
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)...)
Show SMILES COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C
Show InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
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BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50011036
PNG
((S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200235
PNG
(Rifampicin | cid_5381226)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)\C(=C\NN4CCN(C)CC4)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(O)c2c(O)c3C
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200228
PNG
(AB01275474-01 | cid_24871309)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50228080
PNG
(2',15'-dimethyl-5,5'-dioxo-(9'R)-spiro[tetrahydrof...)
Show SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200236
PNG
(AB01274723-01 | cid_23663976)
Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM32147
PNG
(AS-229 | CHLOROXINE | cid_2722)
Show SMILES Oc1c(Cl)cc(Cl)c2cccnc12
Show InChI InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50371229
PNG
(Livalo | PITAVASTATIN CALCIUM | cid_24848419)
Show SMILES O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O
Show InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50088373
PNG
(CHEBI:46295 | VARDENAFIL | Vardenafil | cid_110634)
Show SMILES CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50018518
PNG
(((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphtha...)
Show SMILES CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
Show InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200229
PNG
(AB00694549-11 | Atropine | cid_174174)
Show SMILES CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50116766
PNG
((-)-Pramipexole | (6S)-N(6)-propyl-4,5,6,7-tetrahy...)
Show SMILES CCCN[C@H]1CCc2nc(N)sc2C1
Show InChI InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200237
PNG
(AB00549093-03 | cid_4965103)
Show SMILES O=C(Nc1nc(-c2cccs2)c(s1)-c1cccs1)C1CCCC1
Show InChI InChI=1S/C17H16N2OS3/c20-16(11-5-1-2-6-11)19-17-18-14(12-7-3-9-21-12)15(23-17)13-8-4-10-22-13/h3-4,7-11H,1-2,5-6H2,(H,18,19,20)
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200238
PNG
(AB00403923-08 | cid_95022)
Show SMILES O=C(C1C(=O)c2ccccc2C1=O)c1ccccc1
Show InChI InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200239
PNG
(AB00723541-02 | cid_5827278)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2nc(cs2)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H11FN2O2S/c18-14-6-4-13(5-7-14)16-11-23-17(19-16)10-3-12-1-8-15(9-2-12)20(21)22/h1-11H/b10-3+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200240
PNG
(AB00980327-01 | cid_3370791)
Show SMILES C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SC1CCOC1=O
Show InChI InChI=1S/C22H21N3O3S/c1-2-13-25-20(23-24-22(25)29-19-12-14-27-21(19)26)15-28-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h2-11,19H,1,12-15H2
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200241
PNG
(AB00980391-01 | cid_5829212)
Show SMILES Clc1ccc(cc1)-c1cc(\C=C\c2cccc(Cl)c2)c(C#N)c2nc3ccccc3n12
Show InChI InChI=1S/C26H15Cl2N3/c27-20-12-10-18(11-13-20)25-15-19(9-8-17-4-3-5-21(28)14-17)22(16-29)26-30-23-6-1-2-7-24(23)31(25)26/h1-15H/b9-8+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200242
PNG
(AB00984504-01 | cid_17399291)
Show SMILES Cn1c2ncn(CCC(=O)NCC3CCCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C17H25N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-13(23)18-10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H,18,23)
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200243
PNG
(AB00984190-01 | cid_16377116)
Show SMILES Cc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CN4CCOCC4)sc3C(C)(C)C2)o1
Show InChI InChI=1S/C24H27N3O3S/c1-16-4-6-18(30-16)7-5-17-12-19-20(14-25)23(31-22(19)24(2,3)13-17)26-21(28)15-27-8-10-29-11-9-27/h4-7,12H,8-11,13,15H2,1-3H3,(H,26,28)/b7-5+
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200244
PNG
(AB00984490-01 | cid_73673797)
Show SMILES N#C\C(=C\c1cccs1)c1nc(no1)-c1cccs1
Show InChI InChI=1S/C13H7N3OS2/c14-8-9(7-10-3-1-5-18-10)13-15-12(16-17-13)11-4-2-6-19-11/h1-7H/b9-7-
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200245
PNG
(AB00984491-01 | cid_73673798)
Show SMILES Cc1c(\C=C(\C#N)c2ccc(cc2)[N+]([O-])=O)cc(C#N)n1C
Show InChI InChI=1S/C16H12N4O2/c1-11-13(8-16(10-18)19(11)2)7-14(9-17)12-3-5-15(6-4-12)20(21)22/h3-8H,1-2H3/b14-7-
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200246
PNG
(AB00984213-01 | cid_2697355)
Show SMILES Brc1ccc(\C=C2/COc3ccccc3C2=O)s1
Show InChI InChI=1S/C14H9BrO2S/c15-13-6-5-10(18-13)7-9-8-17-12-4-2-1-3-11(12)14(9)16/h1-7H,8H2/b9-7+
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM200247
PNG
(AB00984167-01 | cid_16376379)
Show SMILES CC1(NC(=O)N(CC(=O)c2ccc3OCCOc3c2)C1=O)c1cc(F)ccc1F
Show InChI InChI=1S/C20H16F2N2O5/c1-20(13-9-12(21)3-4-14(13)22)18(26)24(19(27)23-20)10-15(25)11-2-5-16-17(8-11)29-7-6-28-16/h2-5,8-9H,6-7,10H2,1H3,(H,23,27)
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Southern Research Institute

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PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
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