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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'arifi' and Initial = 's'   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348176
PNG
(CHEMBL1562432)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1cc(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C16H14Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8,20H,3,6H2,1-2H3/t8-/m1/s1
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0.433n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonistic activity of guinea pig Histamine H2 receptor expressed as pA2 at pH 7.4


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.460n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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0.950n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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1.30n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086173
PNG
(CHEMBL17002 | N-(4-Acetyl-phenyl)-2-[4-(2,6-dioxo-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
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1.40n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonistic activity of guinea pig Histamine H2 receptor expressed as pA2 at pH 7.8


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086170
PNG
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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2n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.8


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116370
PNG
(1-Benzyl-3-propyl-1H-1,3,4b,9-tetraaza-fluorene-2,...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H18N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h3-10,12H,2,11,13H2,1H3
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4n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.0


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50233086
PNG
(8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)met...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2noc(n2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31)
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5.5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50020986
PNG
(CHEMBL11002 | N-(2-Dimethylamino-ethyl)-4-(2,6-dio...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(cc1)S(=O)(=O)NCCN(C)C
Show InChI InChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24)
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6.5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50227339
PNG
(CHEMBL158077)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)-c1ccc(OCC(N)=O)cc1O
Show InChI InChI=1S/C19H23N5O5/c1-3-7-23-17-15(18(27)24(8-4-2)19(23)28)21-16(22-17)12-6-5-11(9-13(12)25)29-10-14(20)26/h5-6,9,25H,3-4,7-8,10H2,1-2H3,(H2,20,26)(H,21,22)
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6.5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50391223
PNG
(CHEMBL355370)
Show SMILES Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
Show InChI InChI=1S/C23H23N5O4/c24-20-19(13-26-23(25)27-20)32-14-15-7-9-16(10-8-15)31-12-4-3-11-28-21(29)17-5-1-2-6-18(17)22(28)30/h1-2,5-10,13H,3-4,11-12,14H2,(H4,24,25,26,27)
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18n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated...


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50391227
PNG
(CHEMBL273671)
Show SMILES Cc1nc(N)nc(N)c1CCCc1ccccc1
Show InChI InChI=1S/C14H18N4/c1-10-12(13(15)18-14(16)17-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H4,15,16,17,18)
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22n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50042209
PNG
(4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
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53n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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54n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118811
PNG
(5-(1,3-Dibutyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-...)
Show SMILES CCCCn1c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC)c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C19H29N5O6/c1-4-6-8-22-15-11(17(28)23(19(22)29)9-7-5-2)24(10-21-15)18-13(26)12(25)14(30-18)16(27)20-3/h10,12-14,18,25-26H,4-9H2,1-3H3,(H,20,27)/t12-,13+,14-,18+/m0/s1
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229n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated...


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50018159
PNG
(4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-pu...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-3-5-8(6-4-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)
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3.00E+3n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50391228
PNG
(8-(P-Sulfophenyl)Theophylline | 8-(P-Sulfophenyl)T...)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C24H25N5O4/c1-32-19-9-8-15(12-16-14-27-24(26)28-21(16)25)13-20(19)33-11-5-4-10-29-22(30)17-6-2-3-7-18(17)23(29)31/h2-3,6-9,13-14H,4-5,10-12H2,1H3,(H4,25,26,27,28)
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4.50E+3n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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>1.00E+5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liver


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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1.03E+5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liver


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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1.05E+5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonism


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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>2.50E+5n/an/an/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Ability to inhibit U-46,619-induced contraction of isolated strips of guinea pig tracheal chain, which is the measure of thromboxane receptor antagon...


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50391224
PNG
(8-PHENYL THEOPHYLLINE | 8-PT | 8-Phenyl-1,3-dimeth...)
Show SMILES Nc1ncc(CCc2ccccc2)c(N)n1
Show InChI InChI=1S/C12H14N4/c13-11-10(8-15-12(14)16-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
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n/an/a 500n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50391225
PNG
(CHEMBL11348)
Show SMILES Nc1ncc(\C=C\c2ccccc2)c(N)n1
Show InChI InChI=1S/C12H12N4/c13-11-10(8-15-12(14)16-11)7-6-9-4-2-1-3-5-9/h1-8H,(H4,13,14,15,16)/b7-6+
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n/an/a 1.00E+3n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 9.60E+3n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 1.07E+4n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liver


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated guinea pig trachea


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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n/an/a>1.00E+5n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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n/an/a>1.00E+5n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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n/an/a 1.05E+5n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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n/an/a 1.30E+5n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liver


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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n/an/a>2.50E+5n/an/an/an/an/an/a



J. Uriach & Cía, S.A.

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli


J Med Chem 40: 547-58 (1997)


Article DOI: 10.1021/jm9604383
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 1.20E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/an/a 5.80E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50103763
PNG
(CHEBI:11684 | REVERSE TRIIODOTHYRONINE | Reverse T...)
Show SMILES N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/an/a 3.80E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM398043
PNG
(US10322118, Entry 1)
Show SMILES OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
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n/an/an/an/a 100n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/an/an/a 370n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/a 710n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50103763
PNG
(CHEBI:11684 | REVERSE TRIIODOTHYRONINE | Reverse T...)
Show SMILES N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/a 630n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM398043
PNG
(US10322118, Entry 1)
Show SMILES OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
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n/an/an/a 110n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/an/a 200n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 1.54E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plas...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM398043
PNG
(US10322118, Entry 1)
Show SMILES OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
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n/an/an/an/a 1.32E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plas...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/an/an/a 1.20E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plas...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/a 930n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to RXRalpha LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM398043
PNG
(US10322118, Entry 1)
Show SMILES OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
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n/an/an/a 1.50E+3n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to RXRalpha LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/an/a 1.32E+3n/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to RXRalpha LBD (unknown origin) by isothermal titration calorimetry


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50545549
PNG
(CHEMBL4638870)
Show SMILES N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11BrI3NO4/c16-8-1-6(3-12(20)15(22)23)2-11(19)14(8)24-7-4-9(17)13(21)10(18)5-7/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 1.29E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
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