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Compile Data Set for Download or QSAR

Found 301 hits with Last Name = 'corona' and Initial = 'a'   
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
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 7n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50121344
PNG
(CHEMBL3622105 | US9751881, Example 3)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C25H28N4O3/c1-17-19(3-4-20-21(17)15-32-24(20)31)22(30)14-28-9-6-25(7-10-28)8-11-29(16-25)23-5-2-18(12-26)13-27-23/h2-5,13,22,30H,6-11,14-16H2,1H3/t22-/s2
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235202
PNG
(CHEMBL4079335)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2cncc(c2)C#N)CC1 |r|
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50121345
PNG
(CHEMBL3622104 | US9751881, Example 1)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C25H26N4O4/c1-16-18(3-4-19-20(16)14-33-24(19)32)21(30)13-28-8-6-25(7-9-28)10-23(31)29(15-25)22-5-2-17(11-26)12-27-22/h2-5,12,21,30H,6-10,13-15H2,1H3/t21-/s2
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235201
PNG
(CHEMBL4066423)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2cncc(c2)C#N)CC1 |r|
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins


Eur J Med Chem 93: 452-60 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.032
BindingDB Entry DOI: 10.7270/Q2BG2QPZ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116795
PNG
(CHEMBL3612807)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22-/s2
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076169
PNG
(CHEMBL3415853)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cc(cn1Cc1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C21H16FNO4/c22-17-8-6-14(7-9-17)12-23-13-16(15-4-2-1-3-5-15)10-18(23)19(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b20-11-
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n/an/a 19n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 20n/an/an/an/a8.137



University of Siena



Assay Description
RNA-dependent DNA polymerase (RDDP) activity was measured as described[J. Microbiol. 2015, 53:288-293] in Tris·HCl buffer (25 mL, 60 mm, pH 8.1) con...


Chembiochem 17: 683-8 (2016)


Article DOI: 10.1002/cbic.201500668
BindingDB Entry DOI: 10.7270/Q25H7F28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50076179
PNG
(CHEMBL3415843)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,25H,11H2,(H,26,27)/b20-10-
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n/an/a 22n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076177
PNG
(CHEMBL3415845)
Show SMILES OC(=O)C(\O)=C\C(=O)c1ccn(Cc2ccc(F)cc2)c1
Show InChI InChI=1S/C15H12FNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-7,9,19H,8H2,(H,20,21)/b14-7-
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n/an/a 24n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 25n/an/an/an/a8.1n/a



University of Siena



Assay Description
The RNA-dependent DNA polymerase (RDDP) activity associated with HIV-1 RT was measured by use of the Invitrogen EnzCheck Reverse Transcriptase Assay ...


Chembiochem 18: 374-377 (2017)


Article DOI: 10.1002/cbic.201600592
BindingDB Entry DOI: 10.7270/Q2N29VS8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50183273
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r|
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity by gel-based assay


J Med Chem 57: 3223-34 (2014)


Article DOI: 10.1021/jm5001503
BindingDB Entry DOI: 10.7270/Q25Q4XM5
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235200
PNG
(CHEMBL4098260)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 29n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235197
PNG
(CHEMBL4086237)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2cnc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 34n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116829
PNG
(CHEMBL3612796)
Show SMILES COc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1S/C25H29N3O3/c1-18-20(5-6-22-23(18)17-31-25(22)29)8-10-28-13-11-27(12-14-28)9-7-19-3-4-21(16-26)24(15-19)30-2/h3-6,15H,7-14,17H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235196
PNG
(CHEMBL4064760)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2cnc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 37n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 40n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM50235196
PNG
(CHEMBL4064760)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2cnc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 40n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235200
PNG
(CHEMBL4098260)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 41n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 43n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116843
PNG
(CHEMBL3612811)
Show SMILES COc1cc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H29N3O5/c1-16-19(5-6-20-21(16)15-33-25(20)31)23(30)14-28-9-7-27(8-10-28)13-22(29)17-3-4-18(12-26)24(11-17)32-2/h3-6,11,22-23,29-30H,7-10,13-15H2,1-2H3/t22?,23-/s2
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076176
PNG
(CHEMBL3415846)
Show SMILES N\C(=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H17FN2O3/c22-16-8-6-14(7-9-16)11-24-12-17(15-4-2-1-3-5-15)18(13-24)20(25)10-19(23)21(26)27/h1-10,12-13H,11,23H2,(H,26,27)/b19-10-
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n/an/a 43n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235196
PNG
(CHEMBL4064760)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2cnc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 44n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116797
PNG
(CHEMBL3612924)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(C3CC3)c(cn2)C#N)CC1 |r|
Show InChI InChI=1/C26H30N4O4/c1-16-19(4-5-20-22(16)15-34-26(20)33)24(31)13-29-6-8-30(9-7-29)14-25(32)23-10-21(17-2-3-17)18(11-27)12-28-23/h4-5,10,12,17,24-25,31-32H,2-3,6-9,13-15H2,1H3/t24-,25?/s2
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235199
PNG
(CHEMBL4070123)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CC1)CCN(CC2)c1ccc(cn1)C#N |r|
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n/an/a 47n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
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n/an/a 49n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116801
PNG
(CHEMBL3612806)
Show SMILES COc1cc(ncc1C#N)C(O)CN1CCN(CCc2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1/C24H28N4O4/c1-16-17(3-4-19-20(16)15-32-24(19)30)5-6-27-7-9-28(10-8-27)14-22(29)21-11-23(31-2)18(12-25)13-26-21/h3-4,11,13,22,29H,5-10,14-15H2,1-2H3
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50004364
PNG
(CHEMBL3238134)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)c2cc(ccc2c1=O)N1CCN(CCCCl)CC1
Show InChI InChI=1S/C27H27ClFN3O5/c28-8-1-9-30-10-12-31(13-11-30)20-6-7-21-23(14-20)32(16-18-2-4-19(29)5-3-18)17-22(26(21)35)24(33)15-25(34)27(36)37/h2-7,14-15,17,34H,1,8-13,16H2,(H,36,37)/b25-15-
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n/an/a 50n/an/an/an/an/an/a



Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity by gel-based assay


J Med Chem 57: 3223-34 (2014)


Article DOI: 10.1021/jm5001503
BindingDB Entry DOI: 10.7270/Q25Q4XM5
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
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n/an/a 50n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 53n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116797
PNG
(CHEMBL3612924)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(C3CC3)c(cn2)C#N)CC1 |r|
Show InChI InChI=1/C26H30N4O4/c1-16-19(4-5-20-22(16)15-34-26(20)33)24(31)13-29-6-8-30(9-7-29)14-25(32)23-10-21(17-2-3-17)18(11-27)12-28-23/h4-5,10,12,17,24-25,31-32H,2-3,6-9,13-15H2,1H3/t24-,25?/s2
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM23399
PNG
(4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
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n/an/a 57n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116827
PNG
(CHEMBL3612798)
Show SMILES COc1cc(CCN2CCN(CC(F)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1/C25H28FN3O3/c1-17-20(5-6-21-22(17)16-32-25(21)30)23(26)15-29-11-9-28(10-12-29)8-7-18-3-4-19(14-27)24(13-18)31-2/h3-6,13,23H,7-12,15-16H2,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM50235200
PNG
(CHEMBL4098260)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 60n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM50235197
PNG
(CHEMBL4086237)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2cnc(cn2)S(C)(=O)=O)CC1 |r|
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n/an/a 60n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116840
PNG
(CHEMBL3612813)
Show SMILES Cc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-9-21(26-11-17(15)10-25)23(30)13-28-7-5-27(6-8-28)12-22(29)18-3-4-19-20(16(18)2)14-32-24(19)31/h3-4,9,11,22-23,29-30H,5-8,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 61n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076175
PNG
(CHEMBL3415847)
Show SMILES OC(=O)C(\O)=C\C(=O)\C=C\c1cc(cn1Cc1ccccc1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-
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n/an/a 63n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
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