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Compile Data Set for Download or QSAR

Found 479 hits with Last Name = 'clardy' and Initial = 'j'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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0.130n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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0.260n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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2n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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6.60n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079447
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m0/s1
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21.3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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22.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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23.1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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24.9n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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75n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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110n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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123n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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300n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079448
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24+,25?/m0/s1
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426n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079452
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m1/s1
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750n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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785n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079451
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24-,25?/m0/s1
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1.31E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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2.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16099
PNG
(3-carbamoyl-5-(4-phenylphenyl)benzoic acid | 5-car...)
Show SMILES NC(=O)c1cc(cc(c1)-c1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
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2.80E+3 -31.4n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16103
PNG
(3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic ac...)
Show SMILES Cc1cccc(c1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C21H17NO3/c1-13-4-2-5-14(8-13)15-6-3-7-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
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3.70E+3 -30.7n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16104
PNG
(3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoi...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C24H23NO3/c1-24(2,3)21-9-7-15(8-10-21)16-5-4-6-17(11-16)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)
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4.00E+3 -30.5n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16101
PNG
(3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic ac...)
Show SMILES Cc1ccc(cc1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C21H17NO3/c1-13-5-7-14(8-6-13)15-3-2-4-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
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4.00E+3 -30.5n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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4.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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5.93E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16105
PNG
(3-carbamoyl-5-{3-[4-(trifluoromethyl)phenyl]phenyl...)
Show SMILES NC(=O)c1cc(cc(c1)-c1cccc(c1)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C21H14F3NO3/c22-21(23,24)18-6-4-12(5-7-18)13-2-1-3-14(8-13)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)
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6.00E+3 -29.5n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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6.66E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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1.10E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079448
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24+,25?/m0/s1
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1.64E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16102
PNG
(3-carbamoyl-5-(3-phenylphenyl)benzoic acid | 5-car...)
Show SMILES NC(=O)c1cc(cc(c1)-c1cccc(c1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-12H,(H2,21,22)(H,23,24)
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2.00E+4 -26.6n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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2.35E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079452
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m1/s1
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2.50E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079451
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24-,25?/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079447
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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3.51E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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PubMed
4.01E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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4.13E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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8.63E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16106
PNG
(3-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]phenyl...)
Show SMILES NC(=O)c1cc(cc(c1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C21H14F3NO3/c22-21(23,24)18-7-5-13(6-8-18)12-1-3-14(4-2-12)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)
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>1.00E+5>-22.6n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16107
PNG
(3-[4-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoi...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C24H23NO3/c1-24(2,3)21-10-8-16(9-11-21)15-4-6-17(7-5-15)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)
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>1.00E+5>-22.6n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16108
PNG
(3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic ac...)
Show SMILES Cc1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C21H17NO3/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
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>1.00E+5>-22.6n/an/an/an/an/a8.022



Cornell University



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 1610-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.029
BindingDB Entry DOI: 10.7270/Q2H993FV
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.600n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM25142
PNG
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
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n/an/a 1n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
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