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Compile Data Set for Download or QSAR

Found 176 hits with Last Name = 'aretz' and Initial = 'cd'   
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
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505262
PNG
(CHEMBL4559408)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C106H176N34O23S5/c1-11-56(6)83-103(161)138-84(57(7)12-2)104(162)139-85(58(8)13-3)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-164-10)92(150)134-76-51-167-168-52-77(135-94(152)70(42-55(4)5)128-87(145)59(9)111)100(158)131-74(46-81(113)142)98(156)136-78(101(159)130-73(45-80(112)141)97(155)126-68(93(151)137-83)32-24-39-118-106(115)116)53-166-165-50-75(88(146)120-49-82(143)122-65(29-17-21-36-108)89(147)123-64(86(114)144)28-16-20-35-107)133-91(149)67(31-19-23-38-110)124-90(148)66(30-18-22-37-109)125-95(153)71(129-99(76)157)43-60-47-119-63-27-15-14-26-62(60)63/h14-15,26-27,47-48,54-59,64-79,83-85,119H,11-13,16-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,59-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-,85-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin)


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
G protein-activated inward rectifier potassium channel 4


(Homo sapiens (Human))
BDBM50505262
PNG
(CHEMBL4559408)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C106H176N34O23S5/c1-11-56(6)83-103(161)138-84(57(7)12-2)104(162)139-85(58(8)13-3)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-164-10)92(150)134-76-51-167-168-52-77(135-94(152)70(42-55(4)5)128-87(145)59(9)111)100(158)131-74(46-81(113)142)98(156)136-78(101(159)130-73(45-80(112)141)97(155)126-68(93(151)137-83)32-24-39-118-106(115)116)53-166-165-50-75(88(146)120-49-82(143)122-65(29-17-21-36-108)89(147)123-64(86(114)144)28-16-20-35-107)133-91(149)67(31-19-23-38-110)124-90(148)66(30-18-22-37-109)125-95(153)71(129-99(76)157)43-60-47-119-63-27-15-14-26-62(60)63/h14-15,26-27,47-48,54-59,64-79,83-85,119H,11-13,16-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,59-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-,85-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition GIRK1/4 (unknown origin)


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50605928
PNG
(CHEMBL5195160)
Show SMILES CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1
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71n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00100
BindingDB Entry DOI: 10.7270/Q25B06KQ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50605927
PNG
(CHEMBL5172913)
Show SMILES CCOc1ccc(F)cc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
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271n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00100
BindingDB Entry DOI: 10.7270/Q25B06KQ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50605954
PNG
(CHEMBL5194692)
Show SMILES CCOc1ccc(F)cc1NC(=O)c1cc(C)ccc1NS(=O)(=O)C1CC1
PDB

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1.09E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00100
BindingDB Entry DOI: 10.7270/Q25B06KQ
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50605927
PNG
(CHEMBL5172913)
Show SMILES CCOc1ccc(F)cc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
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>4.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00100
BindingDB Entry DOI: 10.7270/Q25B06KQ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50605927
PNG
(CHEMBL5172913)
Show SMILES CCOc1ccc(F)cc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
PDB

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>4.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00100
BindingDB Entry DOI: 10.7270/Q25B06KQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM350315
PNG
(US10208064, Example 30)
Show SMILES CC1=C(COC1=O)N1CCC2(CCN(CCc3ccc-4c(Cn5nnnc-45)c3)CC2)C1=O |t:1|
Show InChI InChI=1S/C23H26N6O3/c1-15-19(14-32-21(15)30)28-11-7-23(22(28)31)5-9-27(10-6-23)8-4-16-2-3-18-17(12-16)13-29-20(18)24-25-26-29/h2-3,12H,4-11,13-14H2,1H3
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n/an/a 6n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505266
PNG
(CHEMBL4548110)
Show SMILES CCOc1cc(ccc1C#N)-n1cc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cn1 |r|
Show InChI InChI=1S/C24H24N4O4/c1-3-31-23-8-18(5-4-17(23)9-25)28-13-16(11-27-28)10-26-12-22(29)19-6-7-20-21(15(19)2)14-32-24(20)30/h4-8,11,13,22,26,29H,3,10,12,14H2,1-2H3/t22-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505267
PNG
(CHEMBL4563446)
Show SMILES Cc1cc(ccc1C#N)-c1ncc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)s1 |r|
Show InChI InChI=1S/C23H21N3O3S/c1-13-7-15(3-4-16(13)8-24)22-26-10-17(30-22)9-25-11-21(27)18-5-6-19-20(14(18)2)12-29-23(19)28/h3-7,10,21,25,27H,9,11-12H2,1-2H3/t21-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505268
PNG
(CHEMBL4549009)
Show SMILES [H][C@]1(CN(Cc2cc(no2)-c2cc(C)c(cn2)C#N)C[C@H](C)N1)c1ccc2C(=O)OCc2c1C |r|
Show InChI InChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)23-7-18(33-29-23)11-30-10-15(2)28-24(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,24,28H,10-13H2,1-3H3/t15-,24-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505271
PNG
(CHEMBL4462473)
Show SMILES [H][C@]1(CN(Cc2ccc(cn2)-n2cc(cn2)C#N)CCN1)c1ccc2C(=O)OCc2c1C |r|
Show InChI InChI=1S/C23H22N6O2/c1-15-19(4-5-20-21(15)14-31-23(20)30)22-13-28(7-6-25-22)12-17-2-3-18(10-26-17)29-11-16(8-24)9-27-29/h2-5,9-11,22,25H,6-7,12-14H2,1H3/t22-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM350282
PNG
(US10208064, Example 2)
Show SMILES CC1=C(COC1=O)N1CCC2(CCN(C[C@@H](O)c3ccc-4c(Cn5nnnc-45)c3Cl)CC2)C1=O |r,t:1|
Show InChI InChI=1S/C23H25ClN6O4/c1-13-17(12-34-21(13)32)29-9-6-23(22(29)33)4-7-28(8-5-23)11-18(31)15-3-2-14-16(19(15)24)10-30-20(14)25-26-27-30/h2-3,18,31H,4-12H2,1H3/t18-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM350300
PNG
(US10208064, Example 19)
Show SMILES C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(ccc5nnnn45)c3)CC2)C(=O)N1C1=CC(=O)OC1 |r,t:33|
Show InChI InChI=1S/C24H26N6O4/c1-15-12-24(23(33)29(15)18-11-22(32)34-14-18)6-8-28(9-7-24)13-20(31)17-2-4-19-16(10-17)3-5-21-25-26-27-30(19)21/h2-5,10-11,15,20,31H,6-9,12-14H2,1H3/t15-,20+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM50505263
PNG
(CHEMBL4586813)
Show SMILES CC1=C(COC1=O)N1CCC2(CCN(CC(CO)c3ccc4c(ccc5nnnn45)c3)CC2)C1=O |t:1|
Show InChI InChI=1S/C25H28N6O4/c1-16-21(15-35-23(16)33)30-11-8-25(24(30)34)6-9-29(10-7-25)13-19(14-32)17-2-4-20-18(12-17)3-5-22-26-27-28-31(20)22/h2-5,12,19,32H,6-11,13-15H2,1H3
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n/an/a 18n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505265
PNG
(CHEMBL4465260)
Show SMILES Cc1c2COC(=O)c2ccc1C(O)CN1CCc2nc(ncc2C1)-n1cc(C#N)c2ccccc12
Show InChI InChI=1S/C27H23N5O3/c1-16-19(6-7-21-22(16)15-35-26(21)34)25(33)14-31-9-8-23-18(12-31)11-29-27(30-23)32-13-17(10-28)20-4-2-3-5-24(20)32/h2-7,11,13,25,33H,8-9,12,14-15H2,1H3
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n/an/a 28n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505270
PNG
(CHEMBL4447159)
Show SMILES Cc1c2COC(=O)c2ccc1C(O)CN1CCc2nc(ncc2C1)-n1ncc2c(cccc12)C#N
Show InChI InChI=1S/C26H22N6O3/c1-15-18(5-6-19-21(15)14-35-25(19)34)24(33)13-31-8-7-22-17(12-31)10-28-26(30-22)32-23-4-2-3-16(9-27)20(23)11-29-32/h2-6,10-11,24,33H,7-8,12-14H2,1H3
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n/an/a 38n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM50505261
PNG
(CHEMBL4456474)
Show SMILES CC1=C(COC1=O)N1CCC2(CCN(C[C@H](O)c3ccc-4c(Cn5nnnc-45)c3)C[C@H]2F)C1=O |r,t:1|
Show InChI InChI=1S/C23H25FN6O4/c1-13-17(12-34-21(13)32)29-7-5-23(22(29)33)4-6-28(11-19(23)24)10-18(31)14-2-3-16-15(8-14)9-30-20(16)25-26-27-30/h2-3,8,18-19,31H,4-7,9-12H2,1H3/t18-,19+,23?/m0/s1
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n/an/a 43n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50204280
PNG
(CHEMBL3987135 | US9573961, Example 15)
Show SMILES [H][C@]12CO[C@@H](CN1CCN(C2)C(=O)Cc1ccc(cc1)-n1cnnn1)c1ccc2C(=O)OCCc2c1 |r|
Show InChI InChI=1S/C25H26N6O4/c32-24(11-17-1-4-20(5-2-17)31-16-26-27-28-31)30-9-8-29-14-23(35-15-21(29)13-30)19-3-6-22-18(12-19)7-10-34-25(22)33/h1-6,12,16,21,23H,7-11,13-15H2/t21-,23-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM290057
PNG
(US9573961, Example 42)
Show SMILES Cc1c(cccc1[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cc1)-n1cnnn1)C#N |r|
Show InChI InChI=1S/C24H25N7O2/c1-17-19(12-25)3-2-4-22(17)23-14-29-9-10-30(13-21(29)15-33-23)24(32)11-18-5-7-20(8-6-18)31-16-26-27-28-31/h2-8,16,21,23H,9-11,13-15H2,1H3/t21-,23-/m0/s1
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University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50505264
PNG
(CHEMBL4544141)
Show SMILES O=C(Cc1ccc(cc1)-n1cnnn1)N1CCN2CC(OCC2C1)c1ccc2C(=O)OCc2c1
Show InChI InChI=1S/C24H24N6O4/c31-23(9-16-1-4-19(5-2-16)30-15-25-26-27-30)29-8-7-28-12-22(33-14-20(28)11-29)17-3-6-21-18(10-17)13-34-24(21)32/h1-6,10,15,20,22H,7-9,11-14H2
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University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES [H][C@]12CO[C@@H](CN1CCN(C2)C(=O)Cc1ccc(cn1)-n1cnnn1)c1ccc(F)c(C#N)c1C |r|
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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Assay Description
Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561535
PNG
(CHEMBL4762079)
Show SMILES Clc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)N1CCC1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561537
PNG
(CHEMBL4783529)
Show SMILES FC1(F)CN(C1)C(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
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TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561545
PNG
(CHEMBL4763078)
Show SMILES FC1CN(C1)C(=O)c1cc2cccnc2n1-c1cc(F)c(Cl)c(F)c1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561536
PNG
(CHEMBL4781035)
Show SMILES FC1CN(C1)C(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
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TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM50287521
PNG
(CHEMBL2146753)
Show SMILES [O-][N+](=O)c1ccc2nc(COCc3nc4ccc(cc4[nH]3)[N+]([O-])=O)[nH]c2c1
Show InChI InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
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n/an/a 240n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Rattus norvegicus (Rat))
BDBM73215
PNG
(7,13-bis(4-nitrobenzyl)-1,4,10-trioxa-7,13-diazacy...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCOCCOCCN(Cc3ccc(cc3)[N+]([O-])=O)CCOCC2)cc1
Show InChI InChI=1S/C24H32N4O7/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32/h1-8H,9-20H2
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n/an/a 294n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay


J Med Chem 62: 8682-8694 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01891
BindingDB Entry DOI: 10.7270/Q2GH9N7J
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561556
PNG
(CHEMBL4793481)
Show SMILES COc1c(F)cc(cc1F)-n1c(cc2cccnc12)C(=O)N1CC(F)C1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561538
PNG
(CHEMBL4759907)
Show SMILES FC(F)(F)C1CN(C1)C(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561548
PNG
(CHEMBL4754568)
Show SMILES FC1CN(C1)C(=O)c1cc2cccnc2n1-c1cc(F)c(C#N)c(F)c1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50561535
PNG
(CHEMBL4762079)
Show SMILES Clc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)N1CCC1
PDB

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Assay Description
Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561532
PNG
(CHEMBL4789557)
Show SMILES Cc1ccc(cc1Cl)-n1c(cc2cccnc12)C(=O)NC1CC1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561554
PNG
(CHEMBL4786383)
Show SMILES COc1ncc(cc1Cl)-n1c(cc2cccnc12)C(=O)N1CC(F)C1
PDB

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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561534
PNG
(CHEMBL4765220)
Show SMILES FC1CC(C1)NC(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1 |(66.16,-23.92,;64.62,-23.93,;63.54,-25.02,;62.45,-23.94,;63.53,-22.84,;60.91,-23.95,;60.13,-22.62,;60.89,-21.28,;58.59,-22.63,;57.69,-23.88,;56.22,-23.41,;54.88,-24.19,;53.54,-23.42,;53.55,-21.88,;54.87,-21.11,;56.21,-21.87,;57.67,-21.39,;58.14,-19.93,;57.11,-18.79,;57.57,-17.33,;59.08,-16.99,;59.54,-15.52,;60.12,-18.13,;61.62,-17.8,;59.65,-19.6,)|
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561553
PNG
(CHEMBL4758800)
Show SMILES FC1CN(C1)C(=O)c1cc2cccnc2n1-c1ccc(Cl)c(F)c1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM355750
PNG
(N-Cyclopropyl-3-(3,4-dichlorophenyl)-3H-imidazo[4,...)
Show SMILES Clc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12Cl2N4O/c17-11-6-5-10(8-12(11)18)22-14-13(2-1-7-19-14)21-15(22)16(23)20-9-3-4-9/h1-2,5-9H,3-4H2,(H,20,23)
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Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM355756
PNG
(3-(3-Chloro-4-methylphenyl)-N-cyclopropyl-3H-imida...)
Show SMILES Cc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)NC1CC1
Show InChI InChI=1S/C17H15ClN4O/c1-10-4-7-12(9-13(10)18)22-15-14(3-2-8-19-15)21-16(22)17(23)20-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,20,23)
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50561537
PNG
(CHEMBL4783529)
Show SMILES FC1(F)CN(C1)C(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
PDB

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Assay Description
Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561542
PNG
(CHEMBL4797566)
Show SMILES Cc1ccc(cc1Cl)-n1c(cc2cccnc12)C(=O)N1CC(F)C1
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Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561551
PNG
(CHEMBL4795799)
Show SMILES Fc1cc(ccc1Cl)-n1c(cc2cccnc12)C(=O)NC1CC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 970n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561555
PNG
(CHEMBL4758348)
Show SMILES FC1CN(C1)C(=O)c1cc2cccnc2n1-c1ccnc(F)c1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 980n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561539
PNG
(CHEMBL4786718)
Show SMILES Clc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)N1CCC2(CCC2)C1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 980n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50561538
PNG
(CHEMBL4759907)
Show SMILES FC(F)(F)C1CN(C1)C(=O)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561533
PNG
(CHEMBL4763816)
Show SMILES Clc1ccc(cc1Cl)-n1c(nc2cccnc12)C(=O)NC1CCC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561544
PNG
(CHEMBL4798020)
Show SMILES Fc1cc(cc(F)c1Cl)-n1c(cc2cccnc12)C(=O)NC1CCC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561552
PNG
(CHEMBL4763514)
Show SMILES Fc1cc(ccc1Cl)-n1c(cc2cccnc12)C(=O)NC1CCC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50561543
PNG
(CHEMBL4751002)
Show SMILES Fc1cc(cc(F)c1Cl)-n1c(cc2cccnc12)C(=O)NC1CC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00369
BindingDB Entry DOI: 10.7270/Q2WM1J4P
More data for this
Ligand-Target Pair
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