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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'kufareva' and Initial = 'i'   
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
Sodium-dependent serotonin transporter


(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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PubMed
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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1.80 -49.9n/an/an/an/an/a7.725



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))
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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4.5 -47.6n/an/an/an/an/a7.725



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 (5-HT1A)


(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 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
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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12.6 -45.1n/an/an/an/an/a7.725



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 (5-HT1A)


(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 (5-HT1A)


(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
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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16.1 -44.5n/an/an/an/an/a7.725



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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20.8 -43.8n/an/an/an/an/a7.725



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 (5-HT1A)


(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
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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24 -43.5n/an/an/an/an/a7.725



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


(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
5-hydroxytryptamine receptor 1A (5-HT1A)


(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 (5-HT1A)


(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
5-hydroxytryptamine receptor 1A (5-HT1A)


(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
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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54.1 -41.5n/an/an/an/an/a7.725



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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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
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
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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72.9 -40.7n/an/an/an/an/a7.725



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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80.5 -40.5n/an/an/an/an/a7.725



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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86.1 -40.3n/an/an/an/an/a7.725



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 (5-HT1A)


(Homo sapiens (human))
BDBM50363810
PNG
(CHEMBL1945681)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C25H33N5O4/c1-18-17-28(22-9-6-19-14-20(30(33)34)7-8-21(19)26-22)13-12-27(18)10-4-5-11-29-23(31)15-25(2,3)16-24(29)32/h6-9,14,18H,4-5,10-13,15-17H2,1-3H3
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221n/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 (5-HT1A)


(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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230n/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 A2a


(Homo sapiens (human))
BDBM50306769
PNG
(1-amino-4-chloroanthracene-9,10-dione | CHEMBL6030...)
Show SMILES Nc1ccc(Cl)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C14H8ClNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2
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250n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM25872
PNG
(2-{3-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]pro...)
Show SMILES CC1CN(CCN1CCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H26N4O2/c1-18-17-28(23-12-11-19-7-2-5-10-22(19)26-23)16-15-27(18)13-6-14-29-24(30)20-8-3-4-9-21(20)25(29)31/h2-5,7-12,18H,6,13-17H2,1H3
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275n/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 A2a


(Homo sapiens (human))
BDBM50306776
PNG
(3-amino-N-(2-fluorophenyl)-5-oxo-5,6,7,8-tetrahydr...)
Show SMILES Nc1c(sc2nc3CCCC(=O)c3cc12)C(=O)Nc1ccccc1F
Show InChI InChI=1S/C18H14FN3O2S/c19-11-4-1-2-5-13(11)21-17(24)16-15(20)10-8-9-12(22-18(10)25-16)6-3-7-14(9)23/h1-2,4-5,8H,3,6-7,20H2,(H,21,24)
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300n/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 A2a


(Homo sapiens (human))
BDBM50094895
PNG
(1,4-diamino-9,10-anthraquinone | 1,4-diamino-anthr...)
Show SMILES Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
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320n/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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM105206
PNG
(2-(4-Propyl-piperazin-1-yl)-6-nitroquinoline (3))
Show SMILES CCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C16H20N4O2/c1-2-7-18-8-10-19(11-9-18)16-6-3-13-12-14(20(21)22)4-5-15(13)17-16/h3-6,12H,2,7-11H2,1H3
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496 -36.0n/an/an/an/an/a7.725



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))
BDBM50306771
PNG
(1-amino-4-methoxyanthracene-9,10-dione | CHEMBL600...)
Show SMILES COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C15H11NO3/c1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17/h2-7H,16H2,1H3
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530n/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 A2a


(Homo sapiens (human))
BDBM50306787
PNG
(2-amino-3-(3-(trifluoromethyl)phenylamino)naphthal...)
Show SMILES NC1=C(Nc2cccc(c2)C(F)(F)F)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H11F3N2O2/c18-17(19,20)9-4-3-5-10(8-9)22-14-13(21)15(23)11-6-1-2-7-12(11)16(14)24/h1-8,22H,21H2
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560n/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 A2a


(Homo sapiens (human))
BDBM50306767
PNG
(5-amino-6-cyano-7-phenyl-2-(phenylamino)thieno[3,2...)
Show SMILES NC(=O)c1c(Nc2ccccc2)sc2c(-c3ccccc3)c(C#N)c(N)nc12
Show InChI InChI=1S/C21H15N5OS/c22-11-14-15(12-7-3-1-4-8-12)18-17(26-19(14)23)16(20(24)27)21(28-18)25-13-9-5-2-6-10-13/h1-10,25H,(H2,23,26)(H2,24,27)
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630n/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 A2a


(Homo sapiens (human))
BDBM50306770
PNG
(6-amino-3-methyl-2H-naphtho[1,2,3-de]quinoline-2,7...)
Show SMILES Cn1c2ccc(N)c3C(=O)c4ccccc4-c(cc1=O)c23
Show InChI InChI=1S/C17H12N2O2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,18H2,1H3
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640n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50363806
PNG
(CHEMBL1945475)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C23H29N5O4/c1-17-16-26(21-10-7-18-15-19(28(31)32)8-9-20(18)24-21)14-13-25(17)11-2-3-12-27-22(29)5-4-6-23(27)30/h7-10,15,17H,2-6,11-14,16H2,1H3
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711n/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 (5-HT1A)


(Homo sapiens (human))
BDBM50363808
PNG
(CHEMBL1945679)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C27H35N5O4/c1-20-19-30(24-9-6-21-16-22(32(35)36)7-8-23(21)28-24)15-14-29(20)12-4-5-13-31-25(33)17-27(18-26(31)34)10-2-3-11-27/h6-9,16,20H,2-5,10-15,17-19H2,1H3
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777n/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 A2a


(Homo sapiens (human))
BDBM50306786
PNG
(2-amino-3-(m-tolylamino)naphthalene-1,4-dione | CH...)
Show SMILES Cc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C17H14N2O2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,18H2,1H3
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800n/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 A2a


(Homo sapiens (human))
BDBM50306773
PNG
(1-amino-2-phenoxyanthracene-9,10-dione | CHEMBL601...)
Show SMILES Nc1c(Oc2ccccc2)ccc2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C20H13NO3/c21-18-16(24-12-6-2-1-3-7-12)11-10-15-17(18)20(23)14-9-5-4-8-13(14)19(15)22/h1-11H,21H2
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1.00E+3n/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 A2a


(Homo sapiens (human))
BDBM50306777
PNG
(3-amino-5-oxo-N-(thiazol-2-yl)-5,6,7,8-tetrahydrot...)
Show SMILES Nc1c(sc2nc3CCCC(=O)c3cc12)C(=O)Nc1nccs1
Show InChI InChI=1S/C15H12N4O2S2/c16-11-8-6-7-9(2-1-3-10(7)20)18-14(8)23-12(11)13(21)19-15-17-4-5-22-15/h4-6H,1-3,16H2,(H,17,19,21)
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1.00E+3n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50363809
PNG
(CHEMBL1945680)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C26H33N5O4/c32-24-18-26(9-1-2-10-26)19-25(33)30(24)12-4-3-11-28-13-15-29(16-14-28)23-8-5-20-17-21(31(34)35)6-7-22(20)27-23/h5-8,17H,1-4,9-16,18-19H2
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1.10E+3n/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
Multidrug resistance-associated protein 5


(Homo sapiens)
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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1.20E+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))
BDBM105204
PNG
(2-(4-Methyl-piperazin-1-yl)-6-nitroquinoline (1))
Show SMILES CN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C14H16N4O2/c1-16-6-8-17(9-7-16)14-5-2-11-10-12(18(19)20)3-4-13(11)15-14/h2-5,10H,6-9H2,1H3
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1.30E+3 -33.6n/an/an/an/an/a7.725



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))
BDBM50306778
PNG
((3-amino-6-propylthieno[2,3-b]pyridin-2-yl)(phenyl...)
Show SMILES CCCc1ccc2c(N)c(sc2n1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H16N2OS/c1-2-6-12-9-10-13-14(18)16(21-17(13)19-12)15(20)11-7-4-3-5-8-11/h3-5,7-10H,2,6,18H2,1H3
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1.30E+3n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50363813
PNG
(CHEMBL1945684)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3c(Cl)cccc3n2)C(=O)C1
Show InChI InChI=1S/C24H31ClN4O2/c1-24(2)16-22(30)29(23(31)17-24)11-4-3-10-27-12-14-28(15-13-27)21-9-8-18-19(25)6-5-7-20(18)26-21/h5-9H,3-4,10-17H2,1-2H3
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1.40E+3n/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 A2a


(Homo sapiens (human))
BDBM50306772
PNG
(1-amino-2,4-bis(phenylthio)anthracene-9,10-dione |...)
Show SMILES Nc1c(Sc2ccccc2)cc(Sc2ccccc2)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C26H17NO2S2/c27-24-21(31-17-11-5-2-6-12-17)15-20(30-16-9-3-1-4-10-16)22-23(24)26(29)19-14-8-7-13-18(19)25(22)28/h1-15H,27H2
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1.90E+3n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50363811
PNG
(CHEMBL1945682)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3cc(ccc3n2)[N+]([O-])=O)C(=O)C1
Show InChI InChI=1S/C24H31N5O4/c1-24(2)16-22(30)28(23(31)17-24)10-4-3-9-26-11-13-27(14-12-26)21-8-5-18-15-19(29(32)33)6-7-20(18)25-21/h5-8,15H,3-4,9-14,16-17H2,1-2H3
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2.10E+3n/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 A2a


(Homo sapiens (human))
BDBM50306745
PNG
((3-amino-5-bromobenzofuran-2-yl)(phenyl)methanone ...)
Show SMILES Nc1c(oc2ccc(Br)cc12)C(=O)c1ccccc1
Show InChI InChI=1S/C15H10BrNO2/c16-10-6-7-12-11(8-10)13(17)15(19-12)14(18)9-4-2-1-3-5-9/h1-8H,17H2
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2.20E+3n/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 A2a


(Homo sapiens (human))
BDBM50306788
PNG
(3-Amino-6-methyl-5,6,7,8-tetrahydro-thieno[2,3-b:4...)
Show SMILES CN1CCc2sc3nc(C(=O)Nc4ccc(F)cc4)c(N)cc3c2C1
Show InChI InChI=1S/C18H17FN4OS/c1-23-7-6-15-13(9-23)12-8-14(20)16(22-18(12)25-15)17(24)21-11-4-2-10(19)3-5-11/h2-5,8H,6-7,9,20H2,1H3,(H,21,24)
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2.20E+3n/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 A2a


(Homo sapiens (human))
BDBM50306779
PNG
(3-amino-N-(4-chlorophenyl)-6-methyl-5,6,7,8-tetrah...)
Show SMILES CN1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3cc2C1
Show InChI InChI=1S/C18H17ClN4OS/c1-23-7-6-14-10(9-23)8-13-15(20)16(25-18(13)22-14)17(24)21-12-4-2-11(19)3-5-12/h2-5,8H,6-7,9,20H2,1H3,(H,21,24)
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2.70E+3n/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
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