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Compile Data Set for Download or QSAR

Found 172 hits of ic50 for UniProtKB: P01584   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
hIL-1beta


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.460n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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Similars

US Patent
n/an/a 0.850n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/s2
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n/an/a 6.20n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398106
PNG
(Preparations of 4-chloro-N-((4,4-difluorocyclohexy...)
Show SMILES COCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O2/c1-26-10-9-24-12-14(17-15(20)3-2-4-16(17)24)18(25)23-11-13-5-7-19(21,22)8-6-13/h2-4,12-13H,5-11H2,1H3,(H,23,25)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398220
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((1-...)
Show SMILES CC(C)(C)OC(=O)N1CCCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C26H34ClF2N3O3/c1-25(2,3)35-24(34)32-13-5-6-18(32)15-31-16-19(22-20(27)7-4-8-21(22)31)23(33)30-14-17-9-11-26(28,29)12-10-17/h4,7-8,16-18H,5-6,9-15H2,1-3H3,(H,30,33)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398233
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pip...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-5-3-6-19-20(18)17(14-28(19)13-16-4-1-2-11-26-16)21(29)27-12-15-7-9-22(24,25)10-8-15/h3,5-6,14-16,26H,1-2,4,7-13H2,(H,27,29)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398117
PNG
(4-chloro-1-(oxetan-3-yl)-N-((1-(4-phenylpiperazin-...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3(CCCCC3)N3CCN(CC3)c3ccccc3)c12)C1COC1
Show InChI InChI=1S/C29H35ClN4O2/c30-25-10-7-11-26-27(25)24(18-34(26)23-19-36-20-23)28(35)31-21-29(12-5-2-6-13-29)33-16-14-32(15-17-33)22-8-3-1-4-9-22/h1,3-4,7-11,18,23H,2,5-6,12-17,19-21H2,(H,31,35)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398217
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H26ClF2N3O2/c22-16-5-1-6-17-18(16)15(11-27(17)10-14-4-2-9-25-14)19(28)26-13-20(29)7-3-8-21(23,24)12-20/h1,5-6,11,14,25,29H,2-4,7-10,12-13H2,(H,26,28)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398218
PNG
(4-chloro-N-((3,3-difluorocyclohexyl)methyl)-1-(pyr...)
Show SMILES FC1(F)CCCC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-6-1-7-18-19(17)16(13-27(18)12-15-5-3-9-25-15)20(28)26-11-14-4-2-8-21(23,24)10-14/h1,6-7,13-15,25H,2-5,8-12H2,(H,26,28)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398219
PNG
(4-chloro-N-((3,3-difluoro-5-methylcyclohexyl)methy...)
Show SMILES CC1CC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1
Show InChI InChI=1S/C22H28ClF2N3O/c1-14-8-15(10-22(24,25)9-14)11-27-21(29)17-13-28(12-16-4-3-7-26-16)19-6-2-5-18(23)20(17)19/h2,5-6,13-16,26H,3-4,7-12H2,1H3,(H,27,29)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 47n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 54n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398102
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(3,3...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398105
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-10-9-24-11-13(16-14(20)3-2-4-15(16)24)17(25)23-12-18(26)5-7-19(21,22)8-6-18/h2-4,11,26H,5-10,12H2,1H3,(H,23,25)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398125
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3C[C@@H]4CC[C@H]3C4)c12)C1COC1
Show InChI InChI=1S/C20H23ClN2O2/c21-17-2-1-3-18-19(17)16(9-23(18)15-10-25-11-15)20(24)22-8-14-7-12-4-5-13(14)6-12/h1-3,9,12-15H,4-8,10-11H2,(H,22,24)/t12-,13+,14?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398128
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES CC(NC(=O)c1cn(C2COC2)c2cccc(Cl)c12)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
Show InChI InChI=1S/C24H29ClN2O2/c1-14(24-8-15-5-16(9-24)7-17(6-15)10-24)26-23(28)19-11-27(18-12-29-13-18)21-4-2-3-20(25)22(19)21/h2-4,11,14-18H,5-10,12-13H2,1H3,(H,26,28)/t14?,15-,16+,17-,24-
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398130
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES CC1(C)CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H27ClN2O3/c1-20(2)7-4-8-21(26,12-20)13-23-19(25)15-9-24(14-10-27-11-14)17-6-3-5-16(22)18(15)17/h3,5-6,9,14,26H,4,7-8,10-13H2,1-2H3,(H,23,25)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398133
PNG
(4-chloro-N—(((S)-3, 3-difluorocyclohexyl)meth...)
Show SMILES FC1(F)CCC[C@H](CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-4-1-5-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-3-2-6-19(21,22)7-12/h1,4-5,9,12-13H,2-3,6-8,10-11H2,(H,23,25)/t12-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398134
PNG
(4-chloro-1-(oxetan-3-yl)-N-(spiro[2.5]octan-5-ylme...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3CCCC4(CC4)C3)c12)C1COC1
Show InChI InChI=1S/C21H25ClN2O2/c22-17-4-1-5-18-19(17)16(11-24(18)15-12-26-13-15)20(25)23-10-14-3-2-6-21(9-14)7-8-21/h1,4-5,11,14-15H,2-3,6-10,12-13H2,(H,23,25)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398141
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC[C@@H]3C[C@H]4C[C@@H]3C=C4)c12)C1COC1
Show InChI InChI=1S/C21H23ClN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25)/t13-,14+,15-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398147
PNG
(4-chloro-N-((1-hydroxy-3-methylcyclohexyl)methyl)-...)
Show SMILES CC1CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)
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Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398149
PNG
((S)-4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)...)
Show SMILES O[C@@]1(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C19H21ClF2N2O3/c20-14-3-1-4-15-16(14)13(7-24(15)12-8-27-9-12)17(25)23-11-18(26)5-2-6-19(21,22)10-18/h1,3-4,7,12,26H,2,5-6,8-11H2,(H,23,25)/t18-/m0/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398150
PNG
(4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C19H21ClF2N2O3/c20-14-3-1-4-15-16(14)13(7-24(15)12-8-27-9-12)17(25)23-11-18(26)5-2-6-19(21,22)10-18/h1,3-4,7,12,26H,2,5-6,8-11H2,(H,23,25)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398154
PNG
(Preparations of 4-chloro-N-(((1S,3S)-1-hydroxy-3-m...)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)/t13-,20-/m0/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398157
PNG
(4-chloro-N-(((1R,3R)-1-hydroxy-3-methylcyclohexyl)...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)/t13-,20-/m1/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398158
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(oxe...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-2-1-3-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-4-6-19(21,22)7-5-12/h1-3,9,12-13H,4-8,10-11H2,(H,23,25)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398176
PNG
(4-chloro-N-(((1R,3R)-1-hydroxy-3-methyl cyclohexyl...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H27ClN2O3/c1-14-4-3-8-21(26,10-14)13-23-20(25)16-11-24(15-7-9-27-12-15)18-6-2-5-17(22)19(16)18/h2,5-6,11,14-15,26H,3-4,7-10,12-13H2,1H3,(H,23,25)/t14-,15?,21-/m1/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398179
PNG
(US10323000, Compound 116)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H23ClF2N2O2/c21-16-2-1-3-17-18(16)15(12-25(17)11-14-6-9-27-14)19(26)24-10-13-4-7-20(22,23)8-5-13/h1-3,12-14H,4-11H2,(H,24,26)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398181
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl) met...)
Show SMILES CC(C)(C)OC(=O)N1CC(C1)n1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H30ClF2N3O4/c1-22(2,3)34-21(32)29-11-15(12-29)30-13-16(19-17(25)5-4-6-18(19)30)20(31)28-14-23(33)7-9-24(26,27)10-8-23/h4-6,13,15,33H,7-12,14H2,1-3H3,(H,28,31)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398183
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(C3CCNC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)13-5-8-24-9-13)18(27)25-12-19(28)6-2-7-20(22,23)11-19/h1,3-4,10,13,24,28H,2,5-9,11-12H2,(H,25,27)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398184
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pyr...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H32ClF2N3O3/c1-24(2,3)34-23(33)30-12-9-17(14-30)31-15-18(21-19(26)5-4-6-20(21)31)22(32)29-13-16-7-10-25(27,28)11-8-16/h4-6,15-17H,7-14H2,1-3H3,(H,29,32)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398185
PNG
((S)-1-(azetidin-2-ylmethyl)-4-chloro-N-((4,4-diflu...)
Show SMILES CC(C)(C)OC(=O)N1CC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H32ClF2N3O3/c1-24(2,3)34-23(33)31-12-9-17(31)14-30-15-18(21-19(26)5-4-6-20(21)30)22(32)29-13-16-7-10-25(27,28)11-8-16/h4-6,15-17H,7-14H2,1-3H3,(H,29,32)/t17-/m0/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398187
PNG
(1-(azetidin-2-ylmethyl)-4-chloro-N-((3,3-difluoro-...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCN3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)9-13-5-8-24-13)18(27)25-12-19(28)6-2-7-20(22,23)11-19/h1,3-4,10,13,24,28H,2,5-9,11-12H2,(H,25,27)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398188
PNG
(1-(azetidin-4-ylmethyl)-4-chloro-N-((3,3-difluoro-...)
Show SMILES OC1(CNC(=O)c2cn(CC3CNC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)9-13-7-24-8-13)18(27)25-12-19(28)5-2-6-20(22,23)11-19/h1,3-4,10,13,24,28H,2,5-9,11-12H2,(H,25,27)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398189
PNG
((R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@H]3CNC(=O)O3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H22ClF2N3O3/c21-15-2-1-3-16-17(15)14(11-26(16)10-13-9-25-19(28)29-13)18(27)24-8-12-4-6-20(22,23)7-5-12/h1-3,11-13H,4-10H2,(H,24,27)(H,25,28)/t13-/m1/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398193
PNG
(4-chloro-N—(((S)-3,3-difluoro-1-hydroxycycloh...)
Show SMILES O[C@@]1(CNC(=O)c2cn(C[C@@H]3CCCO3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)/t14-,20-/m0/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398194
PNG
((R)-4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)...)
Show SMILES OC1(CNC(=O)c2cn(C[C@H]3CCCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-4-1-5-17-18(16)15(12-26(17)11-14-3-2-10-29-14)19(27)25-13-20(28)6-8-21(23,24)9-7-20/h1,4-5,12,14,28H,2-3,6-11,13H2,(H,25,27)/t14-/m1/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398195
PNG
((S)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@H]3CCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O2/c22-17-4-1-5-18-19(17)16(13-26(18)12-15-3-2-10-28-15)20(27)25-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15H,2-3,6-12H2,(H,25,27)/t15-/m1/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398196
PNG
(4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(C[C@H]3CCCO3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)/t14-,20?/m1/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398198
PNG
((R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@@H]3CCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O2/c22-17-4-1-5-18-19(17)16(13-26(18)12-15-3-2-10-28-15)20(27)25-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15H,2-3,6-12H2,(H,25,27)/t15-/m0/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398202
PNG
(4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398203
PNG
(4-chloro-N-(((1S,3S)-1-hydroxy-3-methylcyclohexyl)...)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C22H29ClN2O3/c1-15-5-3-9-22(27,11-15)14-24-21(26)17-13-25(12-16-6-4-10-28-16)19-8-2-7-18(23)20(17)19/h2,7-8,13,15-16,27H,3-6,9-12,14H2,1H3,(H,24,26)/t15-,16?,22-/m0/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398204
PNG
(4-chloro-N-((3,3-difluoro-5-(trifluoromethyl)cyclo...)
Show SMILES FC(F)(F)C1CC(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CC(F)(F)C1
Show InChI InChI=1S/C22H24ClF5N2O2/c23-17-4-1-5-18-19(17)16(12-30(18)11-15-3-2-6-32-15)20(31)29-10-13-7-14(22(26,27)28)9-21(24,25)8-13/h1,4-5,12-15H,2-3,6-11H2,(H,29,31)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398208
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCOC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-3-1-4-17-18(16)15(10-26(17)9-14-5-8-29-11-14)19(27)25-13-20(28)6-2-7-21(23,24)12-20/h1,3-4,10,14,28H,2,5-9,11-13H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398209
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl) met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCOC3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-2-1-3-17-18(16)15(11-26(17)10-14-4-9-29-12-14)19(27)25-13-20(28)5-7-21(23,24)8-6-20/h1-3,11,14,28H,4-10,12-13H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398207
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((te...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O2/c22-17-4-1-5-18-19(17)16(13-26(18)12-15-3-2-10-28-15)20(27)25-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15H,2-3,6-12H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398212
PNG
(1-((1,4-dioxan-2-yl)methyl)-4-chloro-N-((4,4-diflu...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3COCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-17-2-1-3-18-19(17)16(12-26(18)11-15-13-28-8-9-29-15)20(27)25-10-14-4-6-21(23,24)7-5-14/h1-3,12,14-15H,4-11,13H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398213
PNG
((S)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES CN1CC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClF2N3O/c1-26-10-7-15(26)12-27-13-16(19-17(22)3-2-4-18(19)27)20(28)25-11-14-5-8-21(23,24)9-6-14/h2-4,13-15H,5-12H2,1H3,(H,25,28)/t15-/m0/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398215
PNG
((S)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C26H34ClF2N3O3/c1-25(2,3)35-24(34)32-13-5-6-18(32)15-31-16-19(22-20(27)7-4-8-21(22)31)23(33)30-14-17-9-11-26(28,29)12-10-17/h4,7-8,16-18H,5-6,9-15H2,1-3H3,(H,30,33)/t18-/m0/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398216
PNG
((R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@H]3CCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-4-1-5-18-19(17)16(13-27(18)12-15-3-2-10-25-15)20(28)26-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15,25H,2-3,6-12H2,(H,26,28)/t15-/m1/s1
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10323000 (2019)

More data for this
Ligand-Target Pair
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