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Compile Data Set for Download or QSAR

Found 18 hits of ki data for polymerid = 49000139,50001822,50005704   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ADORA1


(HAMSTER)
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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0.140n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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0.310n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50008415
PNG
(2-(2-Chloro-6-cyclopentylamino-purin-9-yl)-5-hydro...)
Show SMILES OCC1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)
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0.390n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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0.940n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM81925
PNG
(8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-purine-2,6-...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1
Show InChI InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
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4.30n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50008415
PNG
(2-(2-Chloro-6-cyclopentylamino-purin-9-yl)-5-hydro...)
Show SMILES OCC1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)
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23.2n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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30.5n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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35.9n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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277n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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1.76E+3n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50429538
PNG
(CHEMBL2333767)
Show SMILES Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
Show InChI InChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27)
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2.70E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y2 receptor


J Med Chem 56: 1704-14 (2013)

More data for this
Ligand-Target Pair
ADORA1


(HAMSTER)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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4.55E+3n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 343: 196-201 (1991)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50429534
PNG
(CHEMBL2333773)
Show SMILES CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H20F3N3O3/c1-14(2)17-6-3-4-8-19(17)30-20-18(7-5-13-26-20)28-21(29)27-15-9-11-16(12-10-15)31-22(23,24)25/h3-14H,1-2H3,(H2,27,28,29)
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6.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y2 receptor


J Med Chem 56: 1704-14 (2013)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50429536
PNG
(CHEMBL2333771)
Show SMILES CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
Show InChI InChI=1S/C26H31N3O2/c1-25(2,3)18-13-15-19(16-14-18)28-24(30)29-21-11-9-17-27-23(21)31-22-12-8-7-10-20(22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30)
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y2 receptor


J Med Chem 56: 1704-14 (2013)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50429537
PNG
(CHEMBL2333770)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y2 receptor


J Med Chem 56: 1704-14 (2013)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50429535
PNG
(CHEMBL2333772)
Show SMILES CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C25H29N3O2/c1-17(2)20-9-6-7-11-22(20)30-23-21(10-8-16-26-23)28-24(29)27-19-14-12-18(13-15-19)25(3,4)5/h6-17H,1-5H3,(H2,27,28,29)
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y2 receptor


J Med Chem 56: 1704-14 (2013)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50433784
PNG
(CHEMBL2381898)
Show SMILES CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
Show InChI InChI=1S/C31H33FN4O2/c1-31(2,3)24-13-8-9-15-28(24)38-29-27(14-10-18-33-29)35-30(37)34-26-17-16-21(19-25(26)32)23-12-7-6-11-22(23)20-36(4)5/h6-19H,20H2,1-5H3,(H2,34,35,37)
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>3.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to P2Y2 receptor (unknown origin)


Bioorg Med Chem Lett 23: 3239-43 (2013)

More data for this
Ligand-Target Pair