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Compile Data Set for Download or QSAR

Found 15 hits of kd data for polymerid = 2135   
Target
(Institution)
LigandTarget
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
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50397727
PNG
(CHEMBL2181968)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(nc(NCCc3ccccc3)nc12)C(F)(F)F
Show InChI InChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 0.158n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423868
PNG
(CHEMBL2023738)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37)
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n/an/an/a 0.331n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423871
PNG
(CHEMBL2024149)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b39-15-
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n/an/an/a 0.437n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50085371
PNG
(1-(8-Allyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES COc1ccc(NC(=O)Nc2nc3nn(CC=C)cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C21H18N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h3-9,11-12H,1,10H2,2H3,(H2,22,24,25,26,30)
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n/an/an/a 0.820n/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A3 receptor in CHO cells


Bioorg Med Chem Lett 10: 209-11 (2000)

More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM214689
PNG
(US9295672, (S)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m0/s1
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US Patent
n/an/an/a 1.42n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
.(R)- and (S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol was tested in a radioligand binding assay, according to th...


US Patent US9295672 (2016)

More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423869
PNG
(CHEMBL2023739)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C18H16N6O3/c1-27-12-8-6-11(7-9-12)24-18(26)23-14-5-3-2-4-13(14)20-16(17(23)22-24)21-15(25)10-19/h2-9H,10,19H2,1H3,(H,20,21,25)
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n/an/an/a 1.5n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423872
PNG
(CHEMBL2024150)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(cc3)C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)nc3ccccc3n2c1=O
Show InChI InChI=1S/C53H55BF2N10O9S/c1-72-40-20-14-37(15-21-40)66-53(71)63-44-9-5-4-8-42(44)60-51(52(63)62-66)61-49(69)25-24-48(68)59-28-30-74-32-31-73-29-27-58-47(67)11-3-2-6-26-57-50(70)35-75-41-18-12-36(13-19-41)43-22-16-38-34-39-17-23-45(46-10-7-33-76-46)65(39)54(55,56)64(38)43/h4-5,7-10,12-23,33-34H,2-3,6,11,24-32,35H2,1H3,(H,57,70)(H,58,67)(H,59,68)(H,60,61,69)
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n/an/an/a 3.40n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50348175
PNG
(CHEMBL1800865)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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n/an/an/a 4.90n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant A3 adenosine receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/an/a 5.01n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-mediated cyclic AMP production


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423874
PNG
(CHEMBL2024152)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(cc4oc4cc(ccc34)=[N+](C)C)N(C)C)nc3ccccc3n2c1=O
Show InChI InChI=1S/C78H104N10O23/c1-85(2)59-13-18-63-68(55-59)111-69-56-60(86(3)4)14-19-64(69)73(63)62-17-10-57(54-65(62)77(93)94)76(92)81-25-29-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-52-109-50-48-107-46-44-105-42-40-103-38-36-101-34-30-97-26-22-71(90)80-24-28-99-32-31-98-27-23-79-70(89)20-21-72(91)83-74-75-84-88(58-11-15-61(96-5)16-12-58)78(95)87(75)67-9-7-6-8-66(67)82-74/h6-19,54-56H,20-53H2,1-5H3,(H4-,79,80,81,82,83,89,90,91,92,93,94)
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n/an/an/a 5.60n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423866
PNG
(CHEMBL2024148)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C57H61BF2N10O7S/c1-76-45-29-24-42(25-30-45)70-57(75)67-48-15-9-8-14-47(48)64-55(56(67)66-70)65-53(73)33-32-52(72)62-35-11-5-3-2-4-10-34-61-51(71)17-7-6-12-36-63-54(74)39-77-46-27-19-40(20-28-46)18-21-41-22-23-43-38-44-26-31-49(50-16-13-37-78-50)69(44)58(59,60)68(41)43/h8-9,13-16,18-31,37-38H,2-7,10-12,17,32-36,39H2,1H3,(H,61,71)(H,62,72)(H,63,74)(H,64,65,73)/b41-21-
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n/an/an/a 17n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423867
PNG
(CHEMBL2023737)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C26H31N7O6/c1-37-19-8-6-18(7-9-19)33-26(36)32-21-5-3-2-4-20(21)29-24(25(32)31-33)30-23(35)11-10-22(34)28-13-15-39-17-16-38-14-12-27/h2-9H,10-17,27H2,1H3,(H,28,34)(H,29,30,35)
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n/an/an/a 21n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM214690
PNG
(US9295672, (R)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m1/s1
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US Patent
n/an/an/a 28.5n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
.(R)- and (S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol was tested in a radioligand binding assay, according to th...


US Patent US9295672 (2016)

More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423870
PNG
(CHEMBL2024147)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)c3ccc(N)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C23H18N6O3/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14/h2-13H,24H2,1H3,(H,25,26,30)
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n/an/an/a 38n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A3


(Homo sapiens (human))
BDBM50423873
PNG
(CHEMBL2024151)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3nc4ccccc4n4c3nn(-c3ccc(OC)cc3)c4=O)c3cc(ccc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C59H69N9O13S2/c1-7-65-47-28-26-42(82(73,74)75)38-45(47)59(4,5)50(65)18-10-8-11-19-51-58(2,3)44-27-25-43(83(76,77)78)39-49(44)66(51)33-15-9-12-20-52(69)60-31-34-80-36-37-81-35-32-61-53(70)29-30-54(71)63-55-56-64-68(40-21-23-41(79-6)24-22-40)57(72)67(56)48-17-14-13-16-46(48)62-55/h8,10-11,13-14,16-19,21-28,38-39H,7,9,12,15,20,29-37H2,1-6H3,(H4-,60,61,62,63,69,70,71,73,74,75,76,77,78)
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n/an/an/a 148n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...


Citation and Details
More data for this
Ligand-Target Pair