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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'morelli' 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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126727
PNG
((S)-4-(3-(4-(4-fluorophenyl)piperazin-1-yl)-2-(N-m...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126713
PNG
(CHEMBL282173 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34N6O8S2/c1-41(53(48,49)36-6-2-4-28-25-39-18-16-33(28)36)35(38(45)43-22-20-42(21-23-43)30-10-12-31(13-11-30)44(46)47)24-27-8-14-32(15-9-27)52-54(50,51)37-7-3-5-29-26-40-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126702
PNG
(CHEMBL282807 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H36FN5O6S2/c1-43(52(47,48)37-6-2-4-30-25-41-18-16-34(30)37)36(39(46)45-22-20-44(21-23-45)27-29-8-12-32(40)13-9-29)24-28-10-14-33(15-11-28)51-53(49,50)38-7-3-5-31-26-42-19-17-35(31)38/h2-19,25-26,36H,20-24,27H2,1H3/t36-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126705
PNG
((S)-4-(3-(4-(4-fluorophenyl)piperazin-1-yl)-2-(iso...)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C37H32FN5O6S2/c38-29-9-11-30(12-10-29)42-19-21-43(22-20-42)37(44)34(41-50(45,46)35-5-1-3-27-24-39-17-15-32(27)35)23-26-7-13-31(14-8-26)49-51(47,48)36-6-2-4-28-25-40-18-16-33(28)36/h1-18,24-25,34,41H,19-23H2/t34-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126703
PNG
(CHEMBL27051 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H36N6O8S2/c1-42(54(49,50)37-6-2-4-30-25-40-18-16-34(30)37)36(39(46)44-22-20-43(21-23-44)27-29-8-12-32(13-9-29)45(47)48)24-28-10-14-33(15-11-28)53-55(51,52)38-7-3-5-31-26-41-19-17-35(31)38/h2-19,25-26,36H,20-24,27H2,1H3/t36-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126715
PNG
(CHEMBL27837 | Isoquinoline-5-sulfonic acid 4-[(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(C)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O6S2/c1-28-9-13-32(14-10-28)43-21-23-44(24-22-43)39(45)36(42(2)51(46,47)37-7-3-5-30-26-40-19-17-34(30)37)25-29-11-15-33(16-12-29)50-52(48,49)38-8-4-6-31-27-41-20-18-35(31)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126723
PNG
((S)-4-(3-(4-(3-chlorophenyl)piperazin-1-yl)-2-(N-m...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-9-2-5-28-25-40-17-15-33(28)36)35(38(45)44-21-19-43(20-22-44)31-8-4-7-30(39)24-31)23-27-11-13-32(14-12-27)50-52(48,49)37-10-3-6-29-26-41-18-16-34(29)37/h2-18,24-26,35H,19-23H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126720
PNG
((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O6S2/c1-28-7-3-4-10-35(28)43-21-23-44(24-22-43)39(45)36(42(2)51(46,47)37-11-5-8-30-26-40-19-17-33(30)37)25-29-13-15-32(16-14-29)50-52(48,49)38-12-6-9-31-27-41-20-18-34(31)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126718
PNG
((S)-4-(3-(4-(2-chlorophenyl)piperazin-1-yl)-2-(N-m...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1Cl)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126722
PNG
(CHEMBL282553 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1F)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126719
PNG
((S)-4-(3-(4-benzylpiperazin-1-yl)-2-(N-methylisoqu...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O6S2/c1-42(51(46,47)37-11-5-9-31-26-40-19-17-34(31)37)36(39(45)44-23-21-43(22-24-44)28-30-7-3-2-4-8-30)25-29-13-15-33(16-14-29)50-52(48,49)38-12-6-10-32-27-41-20-18-35(32)38/h2-20,26-27,36H,21-25,28H2,1H3/t36-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126728
PNG
(CHEMBL282334 | Isoquinoline-5-sulfonic acid 4-[(S)...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H35N5O6S2/c1-27-6-2-3-9-35(27)42-20-22-43(23-21-42)38(44)34(41-50(45,46)36-10-4-7-29-25-39-18-16-32(29)36)24-28-12-14-31(15-13-28)49-51(47,48)37-11-5-8-30-26-40-19-17-33(30)37/h2-19,25-26,34,41H,20-24H2,1H3/t34-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126726
PNG
(CHEMBL282319 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H34F3N5O6S2/c1-45(54(49,50)36-9-2-5-28-25-43-17-15-33(28)36)35(38(48)47-21-19-46(20-22-47)31-8-4-7-30(24-31)39(40,41)42)23-27-11-13-32(14-12-27)53-55(51,52)37-10-3-6-29-26-44-18-16-34(29)37/h2-18,24-26,35H,19-23H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126712
PNG
(CHEMBL27711 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H33Cl2N5O6S2/c1-43(52(47,48)36-6-2-4-27-24-41-16-14-31(27)36)35(38(46)45-20-18-44(19-21-45)29-10-13-33(39)34(40)23-29)22-26-8-11-30(12-9-26)51-53(49,50)37-7-3-5-28-25-42-17-15-32(28)37/h2-17,23-25,35H,18-22H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50087267
PNG
((1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-t...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12 |r|
Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126708
PNG
((S)-4-(3-(4-benzylpiperidin-1-yl)-2-(N-methylisoqu...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C40H38N4O6S2/c1-43(51(46,47)38-11-5-9-32-27-41-21-17-35(32)38)37(40(45)44-23-19-31(20-24-44)25-29-7-3-2-4-8-29)26-30-13-15-34(16-14-30)50-52(48,49)39-12-6-10-33-28-42-22-18-36(33)39/h2-18,21-22,27-28,31,37H,19-20,23-26H2,1H3/t37-/m0/s1
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Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126724
PNG
(CHEMBL282808 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(C)=O)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C40H37N5O7S2/c1-28(46)30-11-13-33(14-12-30)44-21-23-45(24-22-44)40(47)37(43(2)53(48,49)38-7-3-5-31-26-41-19-17-35(31)38)25-29-9-15-34(16-10-29)52-54(50,51)39-8-4-6-32-27-42-20-18-36(32)39/h3-20,26-27,37H,21-25H2,1-2H3/t37-/m0/s1
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n/an/a 71n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126721
PNG
((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ncccn1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C36H33N7O6S2/c1-41(50(45,46)33-7-2-5-27-24-37-17-13-30(27)33)32(35(44)42-19-21-43(22-20-42)36-39-15-4-16-40-36)23-26-9-11-29(12-10-26)49-51(47,48)34-8-3-6-28-25-38-18-14-31(28)34/h2-18,24-25,32H,19-23H2,1H3/t32-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126704
PNG
(CHEMBL282815 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)N(C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-11-5-7-29-26-40-19-17-32(29)37)35(39(45)44-23-21-43(22-24-44)34-9-3-4-10-36(34)50-2)25-28-13-15-31(16-14-28)51-53(48,49)38-12-6-8-30-27-41-20-18-33(30)38/h3-20,26-27,35H,21-25H2,1-2H3/t35-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126717
PNG
(CHEMBL286496 | Isoquinoline-5-sulfonic acid 4-{(S)...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C#N)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H34N6O6S2/c1-43(52(47,48)37-6-2-4-30-26-41-18-16-34(30)37)36(39(46)45-22-20-44(21-23-45)32-12-8-29(25-40)9-13-32)24-28-10-14-33(15-11-28)51-53(49,50)38-7-3-5-31-27-42-19-17-35(31)38/h2-19,26-27,36H,20-24H2,1H3/t36-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126710
PNG
(CHEMBL28152 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(N)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H36N6O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24,39H2,1H3/t35-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126706
PNG
((S)-4-(3-(4-(4-chlorophenyl)piperazin-1-yl)-2-(N-m...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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n/an/a 105n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126711
PNG
(CHEMBL28374 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)N(C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-7-3-5-29-26-40-19-17-34(29)37)36(39(45)44-23-21-43(22-24-44)31-11-15-32(50-2)16-12-31)25-28-9-13-33(14-10-28)51-53(48,49)38-8-4-6-30-27-41-20-18-35(30)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
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n/an/a 132n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126707
PNG
(CHEMBL28048 | Isoquinoline-5-sulfonic acid 4-[(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccn1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C37H34N6O6S2/c1-41(50(45,46)34-8-4-6-28-25-38-18-15-31(28)34)33(37(44)43-22-20-42(21-23-43)36-10-2-3-17-40-36)24-27-11-13-30(14-12-27)49-51(47,48)35-9-5-7-29-26-39-19-16-32(29)35/h2-19,25-26,33H,20-24H2,1H3/t33-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126709
PNG
(CHEMBL27106 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(I)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H34IN5O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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n/an/a 176n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126716
PNG
(CHEMBL28210 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(F)cc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H34FN5O7S2/c1-43(53(48,49)36-6-2-4-29-25-41-18-16-33(29)36)35(39(47)45-22-20-44(21-23-45)38(46)28-10-12-31(40)13-11-28)24-27-8-14-32(15-9-27)52-54(50,51)37-7-3-5-30-26-42-19-17-34(30)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126714
PNG
((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CCc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C40H39N5O6S2/c1-43(52(47,48)38-11-5-9-32-28-41-20-17-35(32)38)37(40(46)45-25-23-44(24-26-45)22-19-30-7-3-2-4-8-30)27-31-13-15-34(16-14-31)51-53(49,50)39-12-6-10-33-29-42-21-18-36(33)39/h2-18,20-21,28-29,37H,19,22-27H2,1H3/t37-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50126725
PNG
(CHEMBL27632 | Isoquinoline-5-sulfonic acid 4-{(S)-...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C40H39N5O6S2/c1-28-7-4-10-36(29(28)2)44-21-23-45(24-22-44)40(46)37(43(3)52(47,48)38-11-5-8-31-26-41-19-17-34(31)38)25-30-13-15-33(16-14-30)51-53(49,50)39-12-6-9-32-27-42-20-18-35(32)39/h4-20,26-27,37H,21-25H2,1-3H3/t37-/m0/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes

J Med Chem 46: 1318-29 (2003)


Article DOI: 10.1021/jm021049d
BindingDB Entry DOI: 10.7270/Q2JD4W57
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 99n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50117091
PNG
((R)-4-((3R,6R,7R,10S,13R)-3,7-Dihydroxy-6,10,13-tr...)
Show SMILES C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H42O4/c1-14(5-8-21(27)28)17-6-7-18-22-19(10-12-24(17,18)3)25(4)11-9-16(26)13-20(25)15(2)23(22)29/h14-20,22-23,26,29H,5-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17?,18?,19?,20?,22?,23-,24-,25-/m1/s1
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n/an/an/an/a 750n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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n/an/an/an/a 8.66E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50117093
PNG
((R)-4-((3R,6R,7R,10S,13R)-3,7-Dihydroxy-10,13-dime...)
Show SMILES CCC[C@H]1[C@@H](O)C2C3CCC([C@H](C)CCC(O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)CC12
Show InChI InChI=1S/C27H46O4/c1-5-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)30)8-9-20(26)24(21)25(18)31/h16-22,24-25,28,31H,5-15H2,1-4H3,(H,29,30)/t16-,17-,18-,19?,20?,21?,22?,24?,25-,26-,27-/m1/s1
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n/an/an/an/a 1.11E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50117094
PNG
((R)-4-((3R,6R,7R,10S,13R)-6-Benzyl-3,7-dihydroxy-1...)
Show SMILES C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)[C@H](Cc4ccccc4)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H46O4/c1-19(9-12-27(33)34)23-10-11-24-28-25(14-16-30(23,24)2)31(3)15-13-21(32)18-26(31)22(29(28)35)17-20-7-5-4-6-8-20/h4-8,19,21-26,28-29,32,35H,9-18H2,1-3H3,(H,33,34)/t19-,21-,22-,23?,24?,25?,26?,28?,29-,30-,31-/m1/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)|
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 37n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)

J Med Chem 45: 3569-72 (2002)


BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)