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Compile Data Set for Download or QSAR

Found 1155 hits with Last Name = 'deng' and Initial = 'q'   
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
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126960
PNG
(CHEMBL3629116)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
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0.300n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 1 (62 to 344) (unknown origin) expressed in baculovirus expression system by radiometric ass...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126961
PNG
(CHEMBL3629115)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)
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1n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108680
PNG
(CHEMBL3596517)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4sc(C)nc4C)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H26N8OS/c1-12-10-28(20-13(2)23-14(3)31-20)9-8-27(12)11-17-24-19-15-6-5-7-16(30-4)18(15)25-21(22)29(19)26-17/h5-7,12H,8-11H2,1-4H3,(H2,22,25)/t12-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 3 (1 to 309) (unknown origin) expressed in baculovirus expression system by radiometric assa...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108684
PNG
(CHEMBL3596513)
Show SMILES COc1ccc(cc1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(16-7-9-17(31-2)10-8-16)12-11-28(15)14-20-25-22-18-5-4-6-19(32-3)21(18)26-23(24)30(22)27-20/h4-10,15H,11-14H2,1-3H3,(H2,24,26)/t15-/s2
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4.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108679
PNG
(CHEMBL3596518)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4nsnc4Cl)nn3c(N)nc12 |r|
Show InChI InChI=1/C18H20ClN9OS/c1-10-8-27(17-15(19)24-30-25-17)7-6-26(10)9-13-21-16-11-4-3-5-12(29-2)14(11)22-18(20)28(16)23-13/h3-5,10H,6-9H2,1-2H3,(H2,20,22)/t10-/s2
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5.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108674
PNG
(CHEMBL3596504)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cccc(F)c4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(16-6-3-5-15(23)11-16)10-9-28(14)13-19-25-21-17-7-4-8-18(31-2)20(17)26-22(24)30(21)27-19/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,24,26)/t14-/s2
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5.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108676
PNG
(CHEMBL3596502)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccc(F)cc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(16-8-6-15(23)7-9-16)11-10-28(14)13-19-25-21-17-4-3-5-18(31-2)20(17)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/s2
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5.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108681
PNG
(CHEMBL3596516)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(17-9-22-13(2)30-17)8-7-26(12)11-16-23-19-14-5-4-6-15(29-3)18(14)24-20(21)28(19)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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6.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108647
PNG
(CHEMBL3596512)
Show SMILES COc1cccc(c1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(16-6-4-7-17(12-16)31-2)11-10-28(15)14-20-25-22-18-8-5-9-19(32-3)21(18)26-23(24)30(22)27-20/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,24,26)/t15-/s2
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7.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108675
PNG
(CHEMBL3596503)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccc4F)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(17-8-4-3-7-16(17)23)11-10-28(14)13-19-25-21-15-6-5-9-18(31-2)20(15)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/s2
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8.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108648
PNG
(CHEMBL3596511)
Show SMILES COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(17-8-4-5-9-18(17)31-2)12-11-28(15)14-20-25-22-16-7-6-10-19(32-3)21(16)26-23(24)30(22)27-20/h4-10,15H,11-14H2,1-3H3,(H2,24,26)/t15-/s2
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8.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108677
PNG
(CHEMBL3596590)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnn(c4)C(C)(C)C)nn3c(N)nc12 |r|
Show InChI InChI=1/C23H31N9O/c1-15-12-30(16-11-25-31(13-16)23(2,3)4)10-9-29(15)14-19-26-21-17-7-6-8-18(33-5)20(17)27-22(24)32(21)28-19/h6-8,11,13,15H,9-10,12,14H2,1-5H3,(H2,24,27)/t15-/s2
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9.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108672
PNG
(CHEMBL3596506)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H25N7O/c1-15-13-28(16-7-4-3-5-8-16)12-11-27(15)14-19-24-21-17-9-6-10-18(30-2)20(17)25-22(23)29(21)26-19/h3-10,15H,11-14H2,1-2H3,(H2,23,25)/t15-/s2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108673
PNG
(CHEMBL3596505)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccc(F)cn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H23FN8O/c1-13-11-29(18-7-6-14(22)10-24-18)9-8-28(13)12-17-25-20-15-4-3-5-16(31-2)19(15)26-21(23)30(20)27-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H2,23,26)/t13-/s2
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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14n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 2 (1 to 403) (unknown origin) expressed in baculovirus expression system by radiometric assa...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108678
PNG
(CHEMBL3596589)
Show SMILES CCn1cc(cn1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C21H27N9O/c1-4-29-12-15(10-23-29)28-9-8-27(14(2)11-28)13-18-24-20-16-6-5-7-17(31-3)19(16)25-21(22)30(20)26-18/h5-7,10,12,14H,4,8-9,11,13H2,1-3H3,(H2,22,25)/t14-/s2
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108682
PNG
(CHEMBL3596515)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ncc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(20-22-9-13(2)30-20)8-7-26(12)11-16-23-18-14-5-4-6-15(29-3)17(14)24-19(21)28(18)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108683
PNG
(CHEMBL3596514)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnn(C)c4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H25N9O/c1-13-10-28(14-9-22-26(2)11-14)8-7-27(13)12-17-23-19-15-5-4-6-16(30-3)18(15)24-20(21)29(19)25-17/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H2,21,24)/t13-/s2
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108649
PNG
(CHEMBL3596510)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ncccn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H23N9O/c1-13-11-28(20-22-7-4-8-23-20)10-9-27(13)12-16-24-18-14-5-3-6-15(30-2)17(14)25-19(21)29(18)26-16/h3-8,13H,9-12H2,1-2H3,(H2,21,25)/t13-/s2
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108671
PNG
(CHEMBL3596507)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(18-8-3-4-9-23-18)11-10-27(14)13-17-24-20-15-6-5-7-16(30-2)19(15)25-21(22)29(20)26-17/h3-9,14H,10-13H2,1-2H3,(H2,22,25)/t14-/s2
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38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108651
PNG
(CHEMBL3596508)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cccnc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(15-5-4-8-23-11-15)10-9-27(14)13-18-24-20-16-6-3-7-17(30-2)19(16)25-21(22)29(20)26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,22,25)/t14-/s2
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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46n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126957
PNG
(CHEMBL3629119)
Show SMILES CCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C22H29ClN4O10S/c1-2-37-19(31)9-10-24-15(21(33)34)7-8-17(28)26-16(20(32)25-11-18(29)30)12-38-22(35)27(36)14-5-3-13(23)4-6-14/h3-6,15-16,24,36H,2,7-12H2,1H3,(H,25,32)(H,26,28)(H,29,30)(H,33,34)
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46n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxyacylglutathione hydrolase, mitochondrial


(Bos taurus)
BDBM50126960
PNG
(CHEMBL3629116)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
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81n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver glyoxalase 2


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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82n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108650
PNG
(CHEMBL3596509)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccncc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(15-6-8-23-9-7-15)11-10-27(14)13-18-24-20-16-4-3-5-17(30-2)19(16)25-21(22)29(20)26-18/h3-9,14H,10-13H2,1-2H3,(H2,22,25)/t14-/s2
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93n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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104n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126958
PNG
(CHEMBL3629118)
Show SMILES CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C20H25ClN4O9S/c1-11(26)8-22-14(19(31)32)6-7-16(27)24-15(18(30)23-9-17(28)29)10-35-20(33)25(34)13-4-2-12(21)3-5-13/h2-5,14-15,22,34H,6-10H2,1H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)
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130n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxyacylglutathione hydrolase, mitochondrial


(Bos taurus)
BDBM50126961
PNG
(CHEMBL3629115)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)
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138n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver glyoxalase 2


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126959
PNG
(CHEMBL3629117)
Show SMILES NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C20H26ClN5O9S/c21-11-1-3-12(4-2-11)26(35)20(34)36-10-14(18(31)23-9-17(29)30)25-15(27)6-5-13(19(32)33)24-16(28)7-8-22/h1-4,13-14,35H,5-10,22H2,(H,23,31)(H,24,28)(H,25,27)(H,29,30)(H,32,33)
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330n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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595n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
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