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Compile Data Set for Download or QSAR

Found 96 hits Enz. Inhib. hit(s) with Target = 'CFTR'   
Target
(Institution)
LigandTarget
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
CFTR


(Homo sapiens)
BDBM200288
PNG
(AB01003538-01 | cid_45896766)
Show SMILES OCCCc1nc2ccccc2n1CC(O)COC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H26F2N2O3/c27-20-11-7-18(8-12-20)26(19-9-13-21(28)14-10-19)33-17-22(32)16-30-24-5-2-1-4-23(24)29-25(30)6-3-15-31/h1-2,4-5,7-14,22,26,31-32H,3,6,15-17H2
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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200289
PNG
(AB01003541-01 | cid_33987850)
Show SMILES Cc1nc(N2CCC3(CC2)OCCO3)c2c(csc2n1)-c1cccs1
Show InChI InChI=1S/C18H19N3O2S2/c1-12-19-16(21-6-4-18(5-7-21)22-8-9-23-18)15-13(11-25-17(15)20-12)14-3-2-10-24-14/h2-3,10-11H,4-9H2,1H3
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Southern Research Institute

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200290
PNG
(AB01003484-01 | cid_6086067)
Show SMILES Cc1ccc(\C=C\C(=O)NC2CC2)o1
Show InChI InChI=1S/C11H13NO2/c1-8-2-5-10(14-8)6-7-11(13)12-9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,12,13)/b7-6+
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Southern Research Institute

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200291
PNG
(AB01002406-01 | cid_25976507)
Show SMILES O=C(OCc1coc(n1)-c1cccs1)c1sccc1-n1cccc1
Show InChI InChI=1S/C17H12N2O3S2/c20-17(15-13(5-9-24-15)19-6-1-2-7-19)22-11-12-10-21-16(18-12)14-4-3-8-23-14/h1-10H,11H2
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Southern Research Institute

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200292
PNG
(AB01563278_01 | cid_51371322)
Show SMILES CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](OC4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Show InChI InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26?,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41?,42-,43+,44-,45+,46?,47+,49+,50+/m0/s1
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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200293
PNG
(AB00053743_02 | cid_6604728)
Show SMILES [O-]C1=NC(=O)CN1\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/b15-7+
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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM67690
PNG
(1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...)
Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(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/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM86704
PNG
(CAS_93957-54-1 | Fluvastatin | cid_446155)
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/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)/b12-11+/t18-,19-/m1/s1
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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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Southern Research Institute

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Ligand-Target Pair
CFTR


(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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Ligand-Target Pair
CFTR


(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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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200294
PNG
(AB00052086_02 | cid_5702112)
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(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+/m1/s1
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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200295
PNG
(AB00053825_07 | cid_3624)
Show SMILES CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12
Show InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(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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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50058655
PNG
(1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...)
Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200296
PNG
(AB00053719_02 | cid_24870798)
Show SMILES CC(C)c1c(C(=O)c2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H34FNO5/c1-21(2)31-30(33(40)24-11-7-4-8-12-24)29(22-9-5-3-6-10-22)32(23-13-15-25(34)16-14-23)35(31)18-17-26(36)19-27(37)20-28(38)39/h3-16,21,26-27,36-37H,17-20H2,1-2H3,(H,38,39)/p-1/t26-,27-/m1/s1
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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200297
PNG
(AB00052033_05 | cid_4033)
Show SMILES CN(CCCl)CCCl
Show InChI InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM188219
PNG
(US9073941, 302 | cid_16134267)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76-/s2
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Southern Research Institute

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PubChem Bioassay (2016)

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200298
PNG
(AB00052064_08 | cid_4641)
Show SMILES CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
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Southern Research Institute

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Ligand-Target Pair
CFTR


(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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Southern Research Institute

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200299
PNG
(AB00052091_02 | cid_6710654)
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)C12
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

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Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200234
PNG
(AB00053570_02 | cid_4068)
Show SMILES O.[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)

More data for this
Ligand-Target Pair
CFTR


(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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n/an/an/an/a>5.00E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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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Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200236
PNG
(AB01274723-01 | cid_23663976)
Show SMILES [Na+].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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM200229
PNG
(AB00694549-11 | 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)

More data for this
Ligand-Target Pair
CFTR


(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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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)

More data for this
Ligand-Target Pair
CFTR


(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

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PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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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n/an/an/an/a>4.50E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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)
PDB

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n/an/an/an/a>5.80E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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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n/an/an/an/a>4.60E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
CFTR


(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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n/an/an/an/a>7.00E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
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