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Compile Data Set for Download or QSAR

Found 123 hits with Last Name = 'guillier' and Initial = 'f'   
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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151212
PNG
(CHEMBL2368393 | difluoro(2-{[(2Z)-1-methyl-5-[2-({...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,59|
Show InChI InChI=1S/C40H43BF2N8O3S/c42-41(43)50-29(13-14-30(50)27-31-15-17-35(51(31)41)36-12-8-26-55-36)16-18-37(52)44-19-5-1-2-6-21-47-22-24-48(25-23-47)28-38(53)49-34-11-4-3-9-32(34)40(54)46-33-10-7-20-45-39(33)49/h3-4,7-15,17,20,26-27H,1-2,5-6,16,18-19,21-25,28H2,(H,44,52)(H,46,54)
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8.80n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151218
PNG
(CHEMBL2368392 | difluoro(2-{[(2Z)-1-methyl-5-(2-{[...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCOCCOCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
Show InChI InChI=1S/C48H59BF2N8O9S/c50-49(51)58-37(9-10-38(58)35-39-11-13-43(59(39)49)44-8-4-34-69-44)12-14-45(60)52-16-22-63-24-26-65-28-30-67-32-33-68-31-29-66-27-25-64-23-21-55-17-19-56(20-18-55)36-46(61)57-42-7-2-1-5-40(42)48(62)54-41-6-3-15-53-47(41)57/h1-11,13,15,34-35H,12,14,16-33,36H2,(H,52,60)(H,54,62)
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8.90n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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23.5n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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24n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178133
PNG
(1-ethyl-2-[(1E,3E)-3-(1-ethylquinolin-2-(1H)-ylide...)
Show SMILES CCN1\C(=C\C=C\c2ccc3cc(NC(=O)CCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)ccc3[n+]2CC)C=Cc2ccccc12 |c:68|
Show InChI InChI=1S/C55H63N9O6/c1-3-62-44(25-22-41-13-5-7-18-48(41)62)14-11-15-45-26-23-42-39-43(24-27-49(42)63(45)4-2)58-52(66)21-10-9-20-51(65)56-29-35-69-37-38-70-36-34-60-30-32-61(33-31-60)40-53(67)64-50-19-8-6-16-46(50)55(68)59-47-17-12-28-57-54(47)64/h5-8,11-19,22-28,39H,3-4,9-10,20-21,29-38,40H2,1-2H3,(H2-,56,58,59,65,66,68)/p+1
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29.4n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151214
PNG
(CHEMBL2368390 | difluoro(2-{[(2Z)-1-methyl-5-[2-({...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,61|
Show InChI InChI=1S/C40H43BF2N8O5S/c42-41(43)50-29(9-10-30(50)27-31-11-13-35(51(31)41)36-8-4-26-57-36)12-14-37(52)44-16-22-55-24-25-56-23-21-47-17-19-48(20-18-47)28-38(53)49-34-7-2-1-5-32(34)40(54)46-33-6-3-15-45-39(33)49/h1-11,13,15,26-27H,12,14,16-25,28H2,(H,44,52)(H,46,54)
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45n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178130
PNG
(CHEMBL220095 | RR(17)PZ)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(32.33,-2.99,;31.57,-4.32,;32.34,-5.66,;33.88,-5.65,;34.65,-4.31,;31.58,-6.99,;30.04,-7,;29.29,-8.32,;30.05,-9.64,;29.27,-10.98,;27.73,-10.98,;27.75,-12.52,;26.43,-13.3,;25.09,-12.54,;25.07,-11.01,;26.39,-10.22,;26.36,-8.68,;26.35,-7.14,;24.82,-8.7,;27.9,-8.67,;23.77,-13.32,;24.55,-14.65,;22.99,-11.99,;22.44,-14.1,;21.1,-13.34,;19.77,-14.12,;18.43,-13.36,;17.11,-14.14,;15.77,-13.38,;14.44,-14.16,;14.45,-15.7,;13.1,-13.4,;11.77,-14.18,;10.43,-13.42,;9.1,-14.2,;7.77,-13.44,;6.44,-14.21,;5.1,-13.45,;3.77,-14.23,;2.43,-13.47,;1.1,-14.25,;1.11,-15.79,;-.21,-16.57,;-1.54,-15.81,;-2.87,-16.59,;-2.85,-18.13,;-1.51,-18.89,;-4.18,-18.92,;-5.56,-18.23,;-5.43,-16.71,;-6.7,-15.83,;-8.09,-16.49,;-8.21,-18.02,;-6.95,-18.89,;-7.31,-20.38,;-8.81,-20.71,;-6.36,-21.6,;-4.82,-21.61,;-4.27,-23.05,;-2.75,-23.29,;-1.78,-22.09,;-2.33,-20.66,;-3.84,-20.42,;-1.57,-14.27,;-.24,-13.49,;30.05,-12.3,;29.27,-13.63,;30.04,-14.97,;31.59,-14.97,;32.36,-13.64,;31.6,-12.31,;32.36,-10.97,;31.58,-9.64,;32.34,-8.32,;32.36,-16.31,;31.59,-17.64,;32.36,-18.97,;33.9,-16.31,;34.67,-17.64,)|
Show InChI InChI=1S/C57H71N9O11S2/c1-5-64(6-2)41-19-22-45-50(37-41)77-51-38-42(65(7-3)8-4)20-23-46(51)55(45)47-24-21-43(39-52(47)79(72,73)74)78(70,71)60-26-13-9-10-18-53(67)58-27-33-75-35-36-76-34-32-62-28-30-63(31-29-62)40-54(68)66-49-17-12-11-15-44(49)57(69)61-48-16-14-25-59-56(48)66/h11-12,14-17,19-25,37-39,60H,5-10,13,18,26-36,40H2,1-4H3,(H2-,58,61,67,69,72,73,74)
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53.5n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151215
PNG
(2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthe...)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N(C)CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(17.71,10.63,;16.39,9.86,;16.39,8.32,;17.71,7.55,;19.06,8.32,;15.07,7.55,;15.07,6.01,;13.74,5.24,;12.39,6.01,;11.07,5.24,;11.07,3.7,;12.39,2.93,;12.39,1.39,;11.03,.65,;9.71,1.43,;9.71,2.96,;8.22,3.37,;6.9,2.6,;8.22,1.84,;6.9,4.15,;11.03,-.91,;9.49,-.91,;12.55,-.91,;10.24,-2.24,;10.23,-3.77,;8.76,-1.83,;7.4,-2.6,;6.08,-1.83,;4.74,-2.57,;3.4,-1.81,;2.06,-2.57,;2.06,-4.12,;.72,-1.81,;-.62,-1.04,;-1.97,-1.79,;-3.29,-1.03,;-4.62,-1.79,;-5.97,-1,;-7.3,-1.79,;-8.65,-2.56,;-9.97,-1.77,;-11.29,-2.53,;-12.69,-1.79,;-13.98,-2.57,;-13.97,-4.1,;-15.29,-4.91,;-15.26,-6.45,;-14.18,-7.52,;-16.61,-7.26,;-17.89,-6.39,;-17.56,-4.87,;-18.68,-3.84,;-20.14,-4.3,;-20.46,-5.83,;-19.34,-6.86,;-19.89,-8.26,;-21.45,-8.25,;-19.12,-9.61,;-17.6,-9.83,;-17.24,-11.34,;-15.78,-11.77,;-14.67,-10.7,;-15,-9.21,;-16.5,-8.76,;-12.62,-4.87,;-11.29,-4.08,;9.75,6.01,;8.43,5.24,;7.07,6.01,;7.07,7.55,;8.43,8.32,;9.75,7.55,;11.07,8.32,;12.39,7.55,;13.74,8.32,;5.58,7.95,;5.58,9.51,;4.25,10.3,;4.26,7.2,;2.76,7.59,)|
Show InChI InChI=1S/C58H73N9O11S2/c1-6-65(7-2)42-20-23-46-51(38-42)78-52-39-43(66(8-3)9-4)21-24-47(52)56(46)48-25-22-44(40-53(48)80(73,74)75)79(71,72)62(5)28-14-10-11-19-54(68)59-27-34-76-36-37-77-35-33-63-29-31-64(32-30-63)41-55(69)67-50-18-13-12-16-45(50)58(70)61-49-17-15-26-60-57(49)67/h12-13,15-18,20-26,38-40H,6-11,14,19,27-37,41H2,1-5H3,(H2-,59,61,68,70,73,74,75)
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54n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151216
PNG
(CHEMBL2368391 | difluoro(2-{[(2Z)-1-methyl-5-{2-[(...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
Show InChI InChI=1S/C50H61BF2N10O5S/c52-51(53)62-37(19-20-38(62)35-39-21-23-43(63(39)51)44-16-12-34-69-44)22-24-47(66)56-26-8-2-4-17-45(64)54-25-7-1-3-18-46(65)55-27-9-10-29-59-30-32-60(33-31-59)36-48(67)61-42-15-6-5-13-40(42)50(68)58-41-14-11-28-57-49(41)61/h5-6,11-16,19-21,23,28,34-35H,1-4,7-10,17-18,22,24-27,29-33,36H2,(H,54,64)(H,55,65)(H,56,66)(H,58,68)
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55n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178128
PNG
(Bo(15)PZ | CHEMBL198982)
Show SMILES F[B-]1(F)n2c(CCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)ccc2C=C2C=CC(c3cccs3)=[N+]12 |c:57,t:55,65|
Show InChI InChI=1S/C44H50BF2N9O4S/c46-45(47)55-32(15-16-33(55)30-34-17-19-38(56(34)45)39-13-9-29-61-39)18-20-41(58)49-21-5-1-2-14-40(57)48-22-6-7-24-52-25-27-53(28-26-52)31-42(59)54-37-12-4-3-10-35(37)44(60)51-36-11-8-23-50-43(36)54/h3-4,8-13,15-17,19,23,29-30H,1-2,5-7,14,18,20-22,24-28,31H2,(H,48,57)(H,49,58)(H,51,60)
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69.7n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151213
PNG
(CHEMBL365702 | difluoro(2-{[(2Z)-1-methyl-5-(2-{[5...)
Show SMILES C[N+]1=C(CCC(=O)NCCCCCC(=O)NCCCCN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)C=C\C1=C\c1ccc(-c2cccs2)n1[BH-](F)F |c:1,49|
Show InChI InChI=1S/C45H54BF2N9O4S/c1-53-33(16-17-34(53)31-35-18-20-39(57(35)46(47)48)40-14-10-30-62-40)19-21-42(59)50-22-6-2-3-15-41(58)49-23-7-8-25-54-26-28-55(29-27-54)32-43(60)56-38-13-5-4-11-36(38)45(61)52-37-12-9-24-51-44(37)56/h4-5,9-14,16-18,20,24,30-31,46H,2-3,6-8,15,19,21-23,25-29,32H2,1H3,(H,49,58)(H,50,59)(H,52,61)
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70n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151219
PNG
((2E)-2-[(2E)-3-[3,3-dimethyl-1-(5-{[2-(2-{2-[4-(2-...)
Show SMILES CCN1\C(=C\C=C\C2N(CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1S/C55H70N8O11S2/c1-6-61-46-22-20-39(75(67,68)69)36-42(46)54(2,3)48(61)17-12-18-49-55(4,5)43-37-40(76(70,71)72)21-23-47(43)62(49)26-11-7-8-19-50(64)56-25-32-73-34-35-74-33-31-59-27-29-60(30-28-59)38-51(65)63-45-16-10-9-14-41(45)53(66)58-44-15-13-24-57-52(44)63/h9-10,12-18,20-24,36-37,49H,6-8,11,19,25-35,38H2,1-5H3,(H,56,64)(H,58,66)(H,67,68,69)(H,70,71,72)/p-2/b18-12+,48-17+
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135n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178129
PNG
(2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclo...)
Show SMILES CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C57H73N9O10S2/c1-5-64(6-2)45-23-19-43(20-24-45)55(44-21-25-46(26-22-44)65(7-3)8-4)49-28-27-47(41-52(49)78(72,73)74)77(70,71)60-30-13-9-10-18-53(67)58-31-37-75-39-40-76-38-36-62-32-34-63(35-33-62)42-54(68)66-51-17-12-11-15-48(51)57(69)61-50-16-14-29-59-56(50)66/h11-12,14-17,19-29,41,60H,5-10,13,18,30-40,42H2,1-4H3,(H2-,58,61,67,69,72,73,74)
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189n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151211
PNG
(2,2-difluoro-12-[2-(methylcarbamoyl)ethyl]-4-(thio...)
Show SMILES CNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F |c:9,11,t:6|
Show InChI InChI=1S/C17H16BF2N3OS/c1-21-17(24)9-7-12-4-5-13-11-14-6-8-15(16-3-2-10-25-16)23(14)18(19,20)22(12)13/h2-6,8,10-11H,7,9H2,1H3,(H,21,24)
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>1.00E+3n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151217
PNG
(CHEMBL2368394 | difluoro(2-{[(2Z)-1-methyl-5-[2-({...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,55|
Show InChI InChI=1S/C36H35BF2N8O3S/c38-37(39)46-25(9-10-26(46)23-27-11-13-31(47(27)37)32-8-4-22-51-32)12-14-33(48)40-16-17-43-18-20-44(21-19-43)24-34(49)45-30-7-2-1-5-28(30)36(50)42-29-6-3-15-41-35(29)45/h1-11,13,15,22-23H,12,14,16-21,24H2,(H,40,48)(H,42,50)
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>1.00E+3n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Inhibition of [3H]QNB binding to human muscarinic receptor M1


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178131
PNG
(6-[(5-carboxypentanoyl)amino]-1-ethyl-2-[(1E,3E)-3...)
Show SMILES CCN1\C(=C\C=C\c2ccc3cc(NC(=O)CCCCC(O)=O)ccc3[n+]2CC)C=Cc2ccccc12 |c:31|
Show InChI InChI=1S/C31H33N3O3/c1-3-33-26(19-16-23-10-5-6-13-28(23)33)11-9-12-27-20-17-24-22-25(18-21-29(24)34(27)4-2)32-30(35)14-7-8-15-31(36)37/h5-6,9-13,16-22H,3-4,7-8,14-15H2,1-2H3,(H-,32,35,36,37)/p+1
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50178132
PNG
(CHEMBL370564 | {4-[[4-(5-carboxy-pentylsulfamoyl)-...)
Show SMILES CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O
Show InChI InChI=1S/C33H43N3O7S2/c1-5-35(6-2)27-17-13-25(14-18-27)33(26-15-19-28(20-16-26)36(7-3)8-4)30-22-21-29(24-31(30)45(41,42)43)44(39,40)34-23-11-9-10-12-32(37)38/h13-22,24,34H,5-12,23H2,1-4H3,(H-,37,38,41,42,43)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from EGFP(delta17)human M1 receptor expressed in HEK cells


J Med Chem 48: 7847-59 (2005)


Article DOI: 10.1021/jm050459+
BindingDB Entry DOI: 10.7270/Q2TB16GN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151216
PNG
(CHEMBL2368391 | difluoro(2-{[(2Z)-1-methyl-5-{2-[(...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
Show InChI InChI=1S/C50H61BF2N10O5S/c52-51(53)62-37(19-20-38(62)35-39-21-23-43(63(39)51)44-16-12-34-69-44)22-24-47(66)56-26-8-2-4-17-45(64)54-25-7-1-3-18-46(65)55-27-9-10-29-59-30-32-60(33-31-59)36-48(67)61-42-15-6-5-13-40(42)50(68)58-41-14-11-28-57-49(41)61/h5-6,11-16,19-21,23,28,34-35H,1-4,7-10,17-18,22,24-27,29-33,36H2,(H,54,64)(H,55,65)(H,56,66)(H,58,68)
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n/an/an/a 13n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151214
PNG
(CHEMBL2368390 | difluoro(2-{[(2Z)-1-methyl-5-[2-({...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,61|
Show InChI InChI=1S/C40H43BF2N8O5S/c42-41(43)50-29(9-10-30(50)27-31-11-13-35(51(31)41)36-8-4-26-57-36)12-14-37(52)44-16-22-55-24-25-56-23-21-47-17-19-48(20-18-47)28-38(53)49-34-7-2-1-5-32(34)40(54)46-33-6-3-15-45-39(33)49/h1-11,13,15,26-27H,12,14,16-25,28H2,(H,44,52)(H,46,54)
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n/an/an/a 22n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151219
PNG
((2E)-2-[(2E)-3-[3,3-dimethyl-1-(5-{[2-(2-{2-[4-(2-...)
Show SMILES CCN1\C(=C\C=C\C2N(CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1S/C55H70N8O11S2/c1-6-61-46-22-20-39(75(67,68)69)36-42(46)54(2,3)48(61)17-12-18-49-55(4,5)43-37-40(76(70,71)72)21-23-47(43)62(49)26-11-7-8-19-50(64)56-25-32-73-34-35-74-33-31-59-27-29-60(30-28-59)38-51(65)63-45-16-10-9-14-41(45)53(66)58-44-15-13-24-57-52(44)63/h9-10,12-18,20-24,36-37,49H,6-8,11,19,25-35,38H2,1-5H3,(H,56,64)(H,58,66)(H,67,68,69)(H,70,71,72)/p-2/b18-12+,48-17+
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n/an/an/a 36n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151215
PNG
(2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthe...)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N(C)CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(17.71,10.63,;16.39,9.86,;16.39,8.32,;17.71,7.55,;19.06,8.32,;15.07,7.55,;15.07,6.01,;13.74,5.24,;12.39,6.01,;11.07,5.24,;11.07,3.7,;12.39,2.93,;12.39,1.39,;11.03,.65,;9.71,1.43,;9.71,2.96,;8.22,3.37,;6.9,2.6,;8.22,1.84,;6.9,4.15,;11.03,-.91,;9.49,-.91,;12.55,-.91,;10.24,-2.24,;10.23,-3.77,;8.76,-1.83,;7.4,-2.6,;6.08,-1.83,;4.74,-2.57,;3.4,-1.81,;2.06,-2.57,;2.06,-4.12,;.72,-1.81,;-.62,-1.04,;-1.97,-1.79,;-3.29,-1.03,;-4.62,-1.79,;-5.97,-1,;-7.3,-1.79,;-8.65,-2.56,;-9.97,-1.77,;-11.29,-2.53,;-12.69,-1.79,;-13.98,-2.57,;-13.97,-4.1,;-15.29,-4.91,;-15.26,-6.45,;-14.18,-7.52,;-16.61,-7.26,;-17.89,-6.39,;-17.56,-4.87,;-18.68,-3.84,;-20.14,-4.3,;-20.46,-5.83,;-19.34,-6.86,;-19.89,-8.26,;-21.45,-8.25,;-19.12,-9.61,;-17.6,-9.83,;-17.24,-11.34,;-15.78,-11.77,;-14.67,-10.7,;-15,-9.21,;-16.5,-8.76,;-12.62,-4.87,;-11.29,-4.08,;9.75,6.01,;8.43,5.24,;7.07,6.01,;7.07,7.55,;8.43,8.32,;9.75,7.55,;11.07,8.32,;12.39,7.55,;13.74,8.32,;5.58,7.95,;5.58,9.51,;4.25,10.3,;4.26,7.2,;2.76,7.59,)|
Show InChI InChI=1S/C58H73N9O11S2/c1-6-65(7-2)42-20-23-46-51(38-42)78-52-39-43(66(8-3)9-4)21-24-47(52)56(46)48-25-22-44(40-53(48)80(73,74)75)79(71,72)62(5)28-14-10-11-19-54(68)59-27-34-76-36-37-77-35-33-63-29-31-64(32-30-63)41-55(69)67-50-18-13-12-16-45(50)58(70)61-49-17-15-26-60-57(49)67/h12-13,15-18,20-26,38-40H,6-11,14,19,27-37,41H2,1-5H3,(H2-,59,61,68,70,73,74,75)
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n/an/an/a 19n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151212
PNG
(CHEMBL2368393 | difluoro(2-{[(2Z)-1-methyl-5-[2-({...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,59|
Show InChI InChI=1S/C40H43BF2N8O3S/c42-41(43)50-29(13-14-30(50)27-31-15-17-35(51(31)41)36-12-8-26-55-36)16-18-37(52)44-19-5-1-2-6-21-47-22-24-48(25-23-47)28-38(53)49-34-11-4-3-9-32(34)40(54)46-33-10-7-20-45-39(33)49/h3-4,7-15,17,20,26-27H,1-2,5-6,16,18-19,21-25,28H2,(H,44,52)(H,46,54)
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n/an/an/a 13n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151213
PNG
(CHEMBL365702 | difluoro(2-{[(2Z)-1-methyl-5-(2-{[5...)
Show SMILES C[N+]1=C(CCC(=O)NCCCCCC(=O)NCCCCN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)C=C\C1=C\c1ccc(-c2cccs2)n1[BH-](F)F |c:1,49|
Show InChI InChI=1S/C45H54BF2N9O4S/c1-53-33(16-17-34(53)31-35-18-20-39(57(35)46(47)48)40-14-10-30-62-40)19-21-42(59)50-22-6-2-3-15-41(58)49-23-7-8-25-54-26-28-55(29-27-54)32-43(60)56-38-13-5-4-11-36(38)45(61)52-37-12-9-24-51-44(37)56/h4-5,9-14,16-18,20,24,30-31,46H,2-3,6-8,15,19,21-23,25-29,32H2,1H3,(H,49,58)(H,50,59)(H,52,61)
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n/an/an/a 14n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50151218
PNG
(CHEMBL2368392 | difluoro(2-{[(2Z)-1-methyl-5-(2-{[...)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCOCCOCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
Show InChI InChI=1S/C48H59BF2N8O9S/c50-49(51)58-37(9-10-38(58)35-39-11-13-43(59(39)49)44-8-4-34-69-44)12-14-45(60)52-16-22-63-24-26-65-28-30-67-32-33-68-31-29-66-27-25-64-23-21-55-17-19-56(20-18-55)36-46(61)57-42-7-2-1-5-40(42)48(62)54-41-6-3-15-53-47(41)57/h1-11,13,15,34-35H,12,14,16-33,36H2,(H,52,60)(H,54,62)
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n/an/an/a 4.10n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/an/a 20n/an/an/an/an/a



UMR CNRS/ULP 7081

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay


J Med Chem 47: 4300-15 (2004)


Article DOI: 10.1021/jm040800a
BindingDB Entry DOI: 10.7270/Q2T43TVQ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244312
PNG
(CHEMBL4074391)
Show SMILES OC(=O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14ClNO4S/c18-13-6-8-16-12(10-13)11-14(7-9-17(20)21)19(16)24(22,23)15-4-2-1-3-5-15/h1-6,8,10-11H,7,9H2,(H,20,21)
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n/an/an/an/a 1.91E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244314
PNG
(CHEMBL4079308)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H16F3NO4S/c20-19(21,22)14-9-10-17-13(11-14)12-15(5-4-8-18(24)25)23(17)28(26,27)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,24,25)
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n/an/an/an/a>5.00E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244315
PNG
(CHEMBL4095821)
Show SMILES Cc1ccc2n(c(CCCC(O)=O)cc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H19NO4S/c1-14-10-11-18-15(12-14)13-16(6-5-9-19(21)22)20(18)25(23,24)17-7-3-2-4-8-17/h2-4,7-8,10-13H,5-6,9H2,1H3,(H,21,22)
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n/an/an/an/a>5.00E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244324
PNG
(CHEMBL4081907)
Show SMILES COc1cccc(c1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO5S/c1-29-16-5-3-6-17(12-16)30(27,28)24-15(4-2-7-19(25)26)11-13-10-14(20(21,22)23)8-9-18(13)24/h3,5-6,8-12H,2,4,7H2,1H3,(H,25,26)
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n/an/an/an/a 1.61E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244325
PNG
(CHEMBL4067479)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3NO4S/c20-14-3-1-5-16(11-14)29(27,28)24-15(4-2-6-18(25)26)10-12-9-13(19(21,22)23)7-8-17(12)24/h1,3,5,7-11H,2,4,6H2,(H,25,26)
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n/an/an/an/a 2.03E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244326
PNG
(CHEMBL4062724)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3NO4S/c20-14-5-7-16(8-6-14)29(27,28)24-15(2-1-3-18(25)26)11-12-10-13(19(21,22)23)4-9-17(12)24/h4-11H,1-3H2,(H,25,26)
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n/an/an/an/a 1.65E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244345
PNG
(CHEMBL4098415)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H15F6NO5S/c21-19(22,23)13-4-9-17-12(10-13)11-14(2-1-3-18(28)29)27(17)33(30,31)16-7-5-15(6-8-16)32-20(24,25)26/h4-11H,1-3H2,(H,28,29)
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n/an/an/an/a 2.10E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244346
PNG
(CHEMBL4093146)
Show SMILES COc1cccc(c1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H18ClNO5S/c1-26-16-5-3-6-17(12-16)27(24,25)21-15(4-2-7-19(22)23)11-13-10-14(20)8-9-18(13)21/h3,5-6,8-12H,2,4,7H2,1H3,(H,22,23)
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n/an/an/an/a 1.23E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244347
PNG
(CHEMBL4073181)
Show SMILES Cc1cccc(c1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H18ClNO4S/c1-13-4-2-6-17(10-13)26(24,25)21-16(5-3-7-19(22)23)12-14-11-15(20)8-9-18(14)21/h2,4,6,8-12H,3,5,7H2,1H3,(H,22,23)
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n/an/an/an/a 1.35E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244348
PNG
(CHEMBL4083589)
Show SMILES CN1CCOc2ccc(cc12)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C21H21ClN2O5S/c1-23-9-10-29-20-8-6-17(13-19(20)23)30(27,28)24-16(3-2-4-21(25)26)12-14-11-15(22)5-7-18(14)24/h5-8,11-13H,2-4,9-10H2,1H3,(H,25,26)
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n/an/an/an/a 697n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244349
PNG
(CHEMBL4101596)
Show SMILES OC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H16ClNO6S/c20-13-4-6-16-12(8-13)9-14(2-1-3-19(22)23)21(16)28(24,25)15-5-7-17-18(10-15)27-11-26-17/h4-10H,1-3,11H2,(H,22,23)
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n/an/an/an/a 977n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244350
PNG
(CHEMBL4091374)
Show SMILES OC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
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n/an/an/an/a 866n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244312
PNG
(CHEMBL4074391)
Show SMILES OC(=O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14ClNO4S/c18-13-6-8-16-12(10-13)11-14(7-9-17(20)21)19(16)24(22,23)15-4-2-1-3-5-15/h1-6,8,10-11H,7,9H2,(H,20,21)
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n/an/an/an/a 1.56E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244361
PNG
(CHEMBL4094877)
Show SMILES OC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H16ClNO4S/c19-14-9-10-17-13(11-14)12-15(5-4-8-18(21)22)20(17)25(23,24)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,21,22)
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n/an/an/an/a 284n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244314
PNG
(CHEMBL4079308)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H16F3NO4S/c20-19(21,22)14-9-10-17-13(11-14)12-15(5-4-8-18(24)25)23(17)28(26,27)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,24,25)
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n/an/an/an/a 417n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244315
PNG
(CHEMBL4095821)
Show SMILES Cc1ccc2n(c(CCCC(O)=O)cc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H19NO4S/c1-14-10-11-18-15(12-14)13-16(6-5-9-19(21)22)20(18)25(23,24)17-7-3-2-4-8-17/h2-4,7-8,10-13H,5-6,9H2,1H3,(H,21,22)
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n/an/an/an/a 284n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244324
PNG
(CHEMBL4081907)
Show SMILES COc1cccc(c1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO5S/c1-29-16-5-3-6-17(12-16)30(27,28)24-15(4-2-7-19(25)26)11-13-10-14(20(21,22)23)8-9-18(13)24/h3,5-6,8-12H,2,4,7H2,1H3,(H,25,26)
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n/an/an/an/a 65n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244362
PNG
(CHEMBL4089775)
Show SMILES COc1ccccc1S(=O)(=O)n1c(CCCC(O)=O)cc2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO5S/c1-29-17-6-2-3-7-18(17)30(27,28)24-15(5-4-8-19(25)26)12-13-11-14(20(21,22)23)9-10-16(13)24/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,25,26)
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n/an/an/an/a 1.25E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244325
PNG
(CHEMBL4067479)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3NO4S/c20-14-3-1-5-16(11-14)29(27,28)24-15(4-2-6-18(25)26)10-12-9-13(19(21,22)23)7-8-17(12)24/h1,3,5,7-11H,2,4,6H2,(H,25,26)
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n/an/an/an/a 256n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244363
PNG
(CHEMBL4090691)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccccc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3NO4S/c20-15-5-1-2-6-17(15)29(27,28)24-14(4-3-7-18(25)26)11-12-10-13(19(21,22)23)8-9-16(12)24/h1-2,5-6,8-11H,3-4,7H2,(H,25,26)
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n/an/an/an/a>5.00E+3n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244364
PNG
(CHEMBL4071373)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C20H15F6NO5S/c21-19(22,23)13-7-8-17-12(9-13)10-14(3-1-6-18(28)29)27(17)33(30,31)16-5-2-4-15(11-16)32-20(24,25)26/h2,4-5,7-11H,1,3,6H2,(H,28,29)
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n/an/an/an/a 201n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244345
PNG
(CHEMBL4098415)
Show SMILES OC(=O)CCCc1cc2cc(ccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H15F6NO5S/c21-19(22,23)13-4-9-17-12(10-13)11-14(2-1-3-18(28)29)27(17)33(30,31)16-7-5-15(6-8-16)32-20(24,25)26/h4-11H,1-3H2,(H,28,29)
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n/an/an/an/a 573n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244392
PNG
(CHEMBL4072395)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H18ClNO5S/c1-26-16-6-8-17(9-7-16)27(24,25)21-15(3-2-4-19(22)23)12-13-11-14(20)5-10-18(13)21/h5-12H,2-4H2,1H3,(H,22,23)
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n/an/an/an/a 72n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244347
PNG
(CHEMBL4073181)
Show SMILES Cc1cccc(c1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H18ClNO4S/c1-13-4-2-6-17(10-13)26(24,25)21-16(5-3-7-19(22)23)12-14-11-15(20)8-9-18(14)21/h2,4,6,8-12H,3,5,7H2,1H3,(H,22,23)
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n/an/an/an/a 75n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244393
PNG
(CHEMBL4093864)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(CCCC(O)=O)cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H18ClNO4S/c1-13-5-8-17(9-6-13)26(24,25)21-16(3-2-4-19(22)23)12-14-11-15(20)7-10-18(14)21/h5-12H,2-4H2,1H3,(H,22,23)
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Article
PubMed
n/an/an/an/a 277n/an/an/an/a



Inventiva

Curated by ChEMBL


Assay Description
Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incuba...


J Med Chem 61: 2246-2265 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01285
BindingDB Entry DOI: 10.7270/Q2MS3W58
More data for this
Ligand-Target Pair
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