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Compile Data Set for Download or QSAR

Found 526 hits with Last Name = 'abagyan' and Initial = 'r'   
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
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50063266
PNG
(6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1
Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
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0.170n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human SERT


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105212
PNG
(2-(4-Nonyl-piperazin-1-yl)-6-nitroquinoline (9))
Show SMILES CCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C22H32N4O2/c1-2-3-4-5-6-7-8-13-24-14-16-25(17-15-24)22-12-9-19-18-20(26(27)28)10-11-21(19)23-22/h9-12,18H,2-8,13-17H2,1H3
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1.80n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
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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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105213
PNG
(2-(4-Decyl-piperazin-1-yl)-6-nitroquinoline (10))
Show SMILES CCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C23H34N4O2/c1-2-3-4-5-6-7-8-9-14-25-15-17-26(18-16-25)23-13-10-20-19-21(27(28)29)11-12-22(20)24-23/h10-13,19H,2-9,14-18H2,1H3
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4.5n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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5.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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6.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25876
PNG
(4,4-dimethyl-1-{4-[4-(quinolin-2-yl)piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)C1
Show InChI InChI=1S/C24H32N4O2/c1-24(2)17-22(29)28(23(30)18-24)12-6-5-11-26-13-15-27(16-14-26)21-10-9-19-7-3-4-8-20(19)25-21/h3-4,7-10H,5-6,11-18H2,1-2H3
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11n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50389796
PNG
(CHEMBL1235128)
Show SMILES CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50306775
PNG
(1,4-diamino-N-butyl-9,10-dioxo-9,10-dihydroanthrac...)
Show SMILES CCCCNC(=O)c1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N
Show InChI InChI=1S/C19H19N3O3/c1-2-3-8-22-19(25)12-9-13(20)14-15(16(12)21)18(24)11-7-5-4-6-10(11)17(14)23/h4-7,9H,2-3,8,20-21H2,1H3,(H,22,25)
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12n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human adenosine 2A receptor


J Med Chem 53: 1799-809 (2010)


Article DOI: 10.1021/jm901647p
BindingDB Entry DOI: 10.7270/Q20P1037
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105214
PNG
(2-(4-Undecyl-piperazin-1-yl)-6-nitroquinoline (11))
Show SMILES CCCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C24H36N4O2/c1-2-3-4-5-6-7-8-9-10-15-26-16-18-27(19-17-26)24-14-11-21-20-22(28(29)30)12-13-23(21)25-24/h11-14,20H,2-10,15-19H2,1H3
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12.6n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM59206
PNG
(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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12.8n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25869
PNG
(2-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3
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13n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50363815
PNG
(CHEMBL1945686)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H34N4O2/c1-19-18-28(22-11-10-20-8-4-5-9-21(20)26-22)15-14-27(19)12-6-7-13-29-23(30)16-25(2,3)17-24(29)31/h4-5,8-11,19H,6-7,12-18H2,1-3H3
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15n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50389794
PNG
(CHEMBL2070398)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
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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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105215
PNG
(2-(4-Dodecyl-piperazin-1-yl)-6-nitroquinoline (12))
Show SMILES CCCCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C25H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-16-27-17-19-28(20-18-27)25-15-12-22-21-23(29(30)31)13-14-24(22)26-25/h12-15,21H,2-11,16-20H2,1H3
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16.1n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105211
PNG
(2-(4-Octyl-piperazin-1-yl)-6-nitroquinoline (8))
Show SMILES CCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-12-23-13-15-24(16-14-23)21-11-8-18-17-19(25(26)27)9-10-20(18)22-21/h8-11,17H,2-7,12-16H2,1H3
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20.8n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105207
PNG
(2-(4-Butyl-piperazin-1-yl)-6-nitroquinoline (4))
Show SMILES CCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C17H22N4O2/c1-2-3-8-19-9-11-20(12-10-19)17-7-4-14-13-15(21(22)23)5-6-16(14)18-17/h4-7,13H,2-3,8-12H2,1H3
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24n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25873
PNG
(8-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C27H36N4O2/c1-21-20-30(24-11-10-22-8-2-3-9-23(22)28-24)17-16-29(21)14-6-7-15-31-25(32)18-27(19-26(31)33)12-4-5-13-27/h2-3,8-11,21H,4-7,12-20H2,1H3
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24n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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25n/an/an/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter


J Med Chem 58: 9562-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01110
BindingDB Entry DOI: 10.7270/Q29K4D33
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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25n/an/an/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter


J Med Chem 58: 9562-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01110
BindingDB Entry DOI: 10.7270/Q29K4D33
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50389799
PNG
(CHEMBL2070508)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCCC1
Show InChI InChI=1S/C15H20N6O4/c16-12-8-13(18-5-17-12)21(6-19-8)15-10(23)9(22)11(25-15)14(24)20-7-3-1-2-4-7/h5-7,9-11,15,22-23H,1-4H2,(H,20,24)(H2,16,17,18)/t9-,10+,11-,15+/m0/s1
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27n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50380728
PNG
(CHEMBL2017835)
Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1
Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1
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29n/an/an/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter


J Med Chem 58: 9562-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01110
BindingDB Entry DOI: 10.7270/Q29K4D33
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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30n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human SERT


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50306766
PNG
(CHEMBL604535 | N2-(5-chloro-2-methoxyphenyl)-6-(3-...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(N)nc(n1)-c1oc2ccccc2c1C
Show InChI InChI=1S/C19H16ClN5O2/c1-10-12-5-3-4-6-14(12)27-16(10)17-23-18(21)25-19(24-17)22-13-9-11(20)7-8-15(13)26-2/h3-9H,1-2H3,(H3,21,22,23,24,25)
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32n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human adenosine 2A receptor


J Med Chem 53: 1799-809 (2010)


Article DOI: 10.1021/jm901647p
BindingDB Entry DOI: 10.7270/Q20P1037
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8443
PNG
(2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H9ClF3NO4S2/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(26-12)6-13-15(25)22(7-14(23)24)16(27)28-13/h1-6H,7H2,(H,23,24)/b13-6-
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32n/an/an/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
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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35n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25871
PNG
(1-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C23H30N4O2/c1-18-17-26(21-12-11-19-7-2-3-8-20(19)24-21)16-15-25(18)13-4-5-14-27-22(28)9-6-10-23(27)29/h2-3,7-8,11-12,18H,4-6,9-10,13-17H2,1H3
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37n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25875
PNG
(8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-aza...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H34N4O2/c31-24-19-26(11-3-4-12-26)20-25(32)30(24)14-6-5-13-28-15-17-29(18-16-28)23-10-9-21-7-1-2-8-22(21)27-23/h1-2,7-10H,3-6,11-20H2
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39n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM25874
PNG
(2-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-d...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)c2ccccc12
Show InChI InChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2
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39n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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43n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50389796
PNG
(CHEMBL1235128)
Show SMILES CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50212599
PNG
(CHEMBL426912 | N-Isobutyl-(2E,4E)-dodecadienamide ...)
Show SMILES CCCCCCC\C=C\C=C\C(=O)NCC(C)C
Show InChI InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
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52n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor expressed in HEK cells


J Nat Prod 70: 1010-5 (2007)


Article DOI: 10.1021/np060598+
BindingDB Entry DOI: 10.7270/Q2930SV5
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105210
PNG
(2-(4-Heptyl-piperazin-1-yl)-6-nitroquinoline (7))
Show SMILES CCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C20H28N4O2/c1-2-3-4-5-6-11-22-12-14-23(15-13-22)20-10-7-17-16-18(24(25)26)8-9-19(17)21-20/h7-10,16H,2-6,11-15H2,1H3
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54.1n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50306768
PNG
(2-amino-4-phenylbenzofuro[3,2-b]pyridine-3-carboni...)
Show SMILES Nc1nc2c3ccccc3oc2c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C18H11N3O/c19-10-13-15(11-6-2-1-3-7-11)17-16(21-18(13)20)12-8-4-5-9-14(12)22-17/h1-9H,(H2,20,21)
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MMDB

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60n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human adenosine 2A receptor


J Med Chem 53: 1799-809 (2010)


Article DOI: 10.1021/jm901647p
BindingDB Entry DOI: 10.7270/Q20P1037
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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63n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 5


(Homo sapiens)
BDBM54115
PNG
(5-[4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C24H25N5O7S/c1-4-6-17-20-21(29(3)27-17)23(31)26-22(25-20)16-12-14(8-10-19(16)36-5-2)37(34,35)28-13-7-9-18(30)15(11-13)24(32)33/h7-12,28,30H,4-6H2,1-3H3,(H,32,33)(H,25,26,31)
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65.3n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of ABCC5 in human erythrocytes assessed as inhibition of ATP-mediated [3H]cGMP uptake in inside-out vesicles after 60 mins by liquid scint...


J Med Chem 55: 3049-57 (2012)


Article DOI: 10.1021/jm2014666
BindingDB Entry DOI: 10.7270/Q2SX6F89
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50380728
PNG
(CHEMBL2017835)
Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1
Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1
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69n/an/an/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter


J Med Chem 58: 9562-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01110
BindingDB Entry DOI: 10.7270/Q29K4D33
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50389799
PNG
(CHEMBL2070508)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCCC1
Show InChI InChI=1S/C15H20N6O4/c16-12-8-13(18-5-17-12)21(6-19-8)15-10(23)9(22)11(25-15)14(24)20-7-3-1-2-4-7/h5-7,9-11,15,22-23H,1-4H2,(H,20,24)(H2,16,17,18)/t9-,10+,11-,15+/m0/s1
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70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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71n/an/an/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I-CCK] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter


J Med Chem 58: 9562-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01110
BindingDB Entry DOI: 10.7270/Q29K4D33
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105209
PNG
(2-(4-Hexyl-piperazin-1-yl)-6-nitroquinoline (6))
Show SMILES CCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C19H26N4O2/c1-2-3-4-5-10-21-11-13-22(14-12-21)19-9-6-16-15-17(23(24)25)7-8-18(16)20-19/h6-9,15H,2-5,10-14H2,1H3
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72.9n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 5


(Homo sapiens)
BDBM50386476
PNG
(CHEMBL2047880)
Show SMILES CCOc1ccc(cc1-c1nc2c(nn(C)c2c(=O)[nH]1)C(C)(C)C)S(=O)(=O)Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C25H27N5O7S/c1-6-37-18-10-8-14(38(35,36)29-13-7-9-17(31)15(11-13)24(33)34)12-16(18)22-26-19-20(23(32)27-22)30(5)28-21(19)25(2,3)4/h7-12,29,31H,6H2,1-5H3,(H,33,34)(H,26,27,32)
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75.3n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of ABCC5 in human erythrocytes assessed as inhibition of ATP-mediated [3H]cGMP uptake in inside-out vesicles after 60 mins by liquid scint...


J Med Chem 55: 3049-57 (2012)


Article DOI: 10.1021/jm2014666
BindingDB Entry DOI: 10.7270/Q2SX6F89
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105208
PNG
(2-(4-Pentyl-piperazin-1-yl)-6-nitroquinoline (5))
Show SMILES CCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C18H24N4O2/c1-2-3-4-9-20-10-12-21(13-11-20)18-8-5-15-14-16(22(23)24)6-7-17(15)19-18/h5-8,14H,2-4,9-13H2,1H3
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80.5n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105205
PNG
(2-(4-Ethyl-piperazin-1-yl)-6-nitroquinoline (2))
Show SMILES CCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C15H18N4O2/c1-2-17-7-9-18(10-8-17)15-6-3-12-11-13(19(20)21)4-5-14(12)16-15/h3-6,11H,2,7-10H2,1H3
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86.1n/an/an/an/an/an/an/an/a



University of Troms£



Assay Description
The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...


Chem Biol Drug Des 81: 695-706 (2013)


Article DOI: 10.1111/cbdd.12116
BindingDB Entry DOI: 10.7270/Q2542M7W
More data for this
Ligand-Target Pair
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