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Compile Data Set for Download or QSAR

Found 2107 hits with Last Name = 'cheng' and Initial = 'm'   
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.470n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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0.550n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1D receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047436
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-8-aza-bicyclo[...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1CC(=O)C2
Show InChI InChI=1S/C17H20FNO2/c18-13-5-3-12(4-6-13)17(21)2-1-9-19-14-7-8-15(19)11-16(20)10-14/h3-6,14-15H,1-2,7-11H2
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1.30n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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2n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036649
PNG
((7R,10S)-1-(6-fluorobenzo[d]isoxazol-3-yl)-4-[5-fl...)
Show SMILES Fc1ccc2c(CCCCN3C4CCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1
Show InChI InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2
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2.70n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047442
PNG
(5-[5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8...)
Show SMILES Fc1ccc2[nH]c3CC4CCC(N4CCCCC(=O)c4ccccc4)c3c2c1
Show InChI InChI=1S/C24H25FN2O/c25-17-9-11-20-19(14-17)24-21(26-20)15-18-10-12-22(24)27(18)13-5-4-8-23(28)16-6-2-1-3-7-16/h1-3,6-7,9,11,14,18,22,26H,4-5,8,10,12-13,15H2
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2.77n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50243700
PNG
(4-(2-(4-(2-(trifluoromethyl)-1H-benzo[d]imidazol-4...)
Show SMILES FC(F)(F)c1nc2c(cccc2[nH]1)N1CCN(CCOc2cccc3[nH]c(=S)[nH]c23)CC1
Show InChI InChI=1S/C21H21F3N6OS/c22-21(23,24)19-25-13-3-1-5-15(17(13)27-19)30-9-7-29(8-10-30)11-12-31-16-6-2-4-14-18(16)28-20(32)26-14/h1-6H,7-12H2,(H,25,27)(H2,26,28,32)
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2.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036647
PNG
((7R,10S)-5-[9,15-diazatetracyclo[10.2.1.02,10.03,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCCN1C2CCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C24H25FN2O/c25-17-10-8-16(9-11-17)23(28)7-3-4-14-27-18-12-13-22(27)24-19-5-1-2-6-20(19)26-21(24)15-18/h1-2,5-6,8-11,18,22,26H,3-4,7,12-15H2
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4.43n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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19n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50115808
PNG
(CHEMBL61616 | Dimethyl-[2-(pyridin-3-yloxy)-ethyl]...)
Show SMILES CN(C)CCOc1cccnc1
Show InChI InChI=1S/C9H14N2O/c1-11(2)6-7-12-9-4-3-5-10-8-9/h3-5,8H,6-7H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50115825
PNG
(CHEMBL60792 | Ethyl-methyl-pyridin-3-ylmethyl-amin...)
Show SMILES CCN(C)Cc1cccnc1
Show InChI InChI=1S/C9H14N2/c1-3-11(2)8-9-5-4-6-10-7-9/h4-7H,3,8H2,1-2H3
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28n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Glandular kallikrein


(Sus scrofa)
BDBM50010135
PNG
(CHEMBL548400)
Show SMILES NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3I)C(N)=N)c2)c(I)c1
Show InChI InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)4-6-19(17)29-11-13-2-1-3-14(8-13)12-30-20-7-5-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
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31n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic kallikrein using BPPANA as substrate after 15 to 180 mins


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036650
PNG
((7R,10S)-5-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...)
Show SMILES Fc1ccc(cc1)C(=O)CCCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12
Show InChI InChI=1S/C24H24F2N2O/c25-16-6-4-15(5-7-16)23(29)3-1-2-12-28-18-9-11-22(28)24-19-13-17(26)8-10-20(19)27-21(24)14-18/h4-8,10,13,18,22,27H,1-3,9,11-12,14H2
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34.1n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50120586
PNG
(CHEMBL112221 | Methyl-[2-(pyridin-3-yloxy)-ethyl]-...)
Show SMILES CNCCOc1cccnc1
Show InChI InChI=1S/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3
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35n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047457
PNG
(4-[9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C24H25FN2O/c25-17-12-10-16(11-13-17)23(28)9-4-14-27-18-5-3-8-22(27)24-19-6-1-2-7-20(19)26-21(24)15-18/h1-2,6-7,10-13,18,22,26H,3-5,8-9,14-15H2
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38n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047449
PNG
(5-[9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca...)
Show SMILES O=C(CCCCN1C2CCCC1c1c(C2)[nH]c2ccccc12)c1ccccc1
Show InChI InChI=1S/C25H28N2O/c28-24(18-9-2-1-3-10-18)15-6-7-16-27-19-11-8-14-23(27)25-20-12-4-5-13-21(20)26-22(25)17-19/h1-5,9-10,12-13,19,23,26H,6-8,11,14-17H2
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43.5n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1B receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047438
PNG
(5-[5-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8...)
Show SMILES Fc1ccc2[nH]c3CC4CCCC(N4CCCCC(=O)c4ccccc4)c3c2c1
Show InChI InChI=1S/C25H27FN2O/c26-18-12-13-21-20(15-18)25-22(27-21)16-19-9-6-10-23(25)28(19)14-5-4-11-24(29)17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,23,27H,4-6,9-11,14,16H2
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72n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001775
PNG
((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...)
Show SMILES Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
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93n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50379838
PNG
(CHEMBL2011750)
Show SMILES NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3I)C(N)=N)cc2)c(I)c1
Show InChI InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins


Citation and Details
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50138489
PNG
(CHEMBL54860 | Methyl-(4-pyridin-3-yl-but-3-ynyl)-a...)
Show SMILES CNCCC#Cc1cccnc1
Show InChI InChI=1S/C10H12N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,3,7H2,1H3
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113n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047454
PNG
(1-(6-fluorobenzo[d]isoxazol-3-yl)-4-[4-fluoro-9,16...)
Show SMILES Fc1ccc2c(CCCCN3C4CCCC3c3c(C4)[nH]c4cccc(F)c34)noc2c1
Show InChI InChI=1S/C25H25F2N3O/c26-15-10-11-17-19(29-31-23(17)13-15)7-1-2-12-30-16-5-3-9-22(30)25-21(14-16)28-20-8-4-6-18(27)24(20)25/h4,6,8,10-11,13,16,22,28H,1-3,5,7,9,12,14H2
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131n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50016540
PNG
(CHEMBL3277922)
Show SMILES Cl.NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3Br)C(N)=N)cc2)c(Br)c1
Show InChI InChI=1S/C22H20Br2N4O2.ClH/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24;/h1-10H,11-12H2,(H3,25,26)(H3,27,28);1H
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160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047446
PNG
(4-{5-fluoro-9,16-diazatetracyclo[10.3.1.0^{2,10}.0...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCCC1c1c(C2)[nH]c2ccc(F)cc12
Show InChI InChI=1S/C24H24F2N2O/c25-16-8-6-15(7-9-16)23(29)5-2-12-28-18-3-1-4-22(28)24-19-13-17(26)10-11-20(19)27-21(24)14-18/h6-11,13,18,22,27H,1-5,12,14H2
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200n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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230n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036648
PNG
((7R,10S)-4-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12
Show InChI InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2
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231n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047437
PNG
(1-(6-fluorobenzo[d]isoxazol-3-yl)-3-[5-fluoro-9,16...)
Show SMILES Fc1ccc2c(CCCN3C4CCCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1
Show InChI InChI=1S/C24H23F2N3O/c25-14-7-9-19-18(11-14)24-21(27-19)13-16-3-1-5-22(24)29(16)10-2-4-20-17-8-6-15(26)12-23(17)30-28-20/h6-9,11-12,16,22,27H,1-5,10,13H2
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248n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50061567
PNG
(1,1-Dimethyl-4-phenyl-piperazin-1-ium | CHEMBL1347...)
Show SMILES C[N+]1(C)CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
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250n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity towards nicotinic receptor in rat brain using [3H]cytisine ligand


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50010136
PNG
(CHEMBL3245422)
Show SMILES NC(=N)c1ccc(OCc2cccc(c2)-c2cccc(COc3ccc(cc3Br)C(N)=N)c2)c(Br)c1
Show InChI InChI=1S/C28H24Br2N4O2/c29-23-13-21(27(31)32)7-9-25(23)35-15-17-3-1-5-19(11-17)20-6-2-4-18(12-20)16-36-26-10-8-22(28(33)34)14-24(26)30/h1-14H,15-16H2,(H3,31,32)(H3,33,34)
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270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50046475
PNG
(4-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C23H23FN2O/c24-16-9-7-15(8-10-16)22(27)6-3-13-26-17-11-12-21(26)23-18-4-1-2-5-19(18)25-20(23)14-17/h1-2,4-5,7-10,17,21,25H,3,6,11-14H2
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275n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047445
PNG
(1-(4-fluorophenyl)-4-[9-methyl-9,15-diazatetracycl...)
Show SMILES Cn1c2CC3CCC(N3CCCC(=O)c3ccc(F)cc3)c2c2ccccc12
Show InChI InChI=1S/C24H25FN2O/c1-26-20-6-3-2-5-19(20)24-21-13-12-18(15-22(24)26)27(21)14-4-7-23(28)16-8-10-17(25)11-9-16/h2-3,5-6,8-11,18,21H,4,7,12-15H2,1H3
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287n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036651
PNG
((7R,10S)-1-(6-fluorobenzo[d]isoxazol-3-yl)-3-[5-fl...)
Show SMILES Fc1ccc2c(CCCN3C4CCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1
Show InChI InChI=1S/C23H21F2N3O/c24-13-4-7-18-17(10-13)23-20(26-18)12-15-5-8-21(23)28(15)9-1-2-19-16-6-3-14(25)11-22(16)29-27-19/h3-4,6-7,10-11,15,21,26H,1-2,5,8-9,12H2
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308n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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330n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human neurokinin NK2 receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047448
PNG
(1-benzo[b]thiophen-2-yl-4-[9,15-diazatetracyclo[10...)
Show SMILES C(CCc1cc2ccccc2s1)CN1C2CCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C25H26N2S/c1-4-11-24-17(7-1)15-19(28-24)8-5-6-14-27-18-12-13-23(27)25-20-9-2-3-10-21(20)26-22(25)16-18/h1-4,7,9-11,15,18,23,26H,5-6,8,12-14,16H2
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416n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055967
PNG
(CHEMBL3325714)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Br)cc1Br
Show InChI InChI=1S/C16H16Br2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(17)6-11(12)18/h4-6H,7-8H2,1-3H3
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470n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50138494
PNG
(CHEMBL150893 | Dimethyl-(4-pyridin-3-yl-but-3-ynyl...)
Show SMILES CN(C)CCC#Cc1cccnc1
Show InChI InChI=1S/C11H14N2/c1-13(2)9-4-3-6-11-7-5-8-12-10-11/h5,7-8,10H,4,9H2,1-2H3
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510n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50119559
PNG
(CHEMBL331904 | Dimethyl-pyridin-3-ylmethyl-amine |...)
Show SMILES CN(C)Cc1cccnc1
Show InChI InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3
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540n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Affinity to alpha-4-beta-2 AChR


Bioorg Med Chem Lett 16: 2013-6 (2006)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047440
PNG
(4-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...)
Show SMILES O=C(CCCN1C2CCC1c1c(C2)[nH]c2ccccc12)c1ccccc1
Show InChI InChI=1S/C23H24N2O/c26-22(16-7-2-1-3-8-16)11-6-14-25-17-12-13-21(25)23-18-9-4-5-10-19(18)24-20(23)15-17/h1-5,7-10,17,21,24H,6,11-15H2
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540n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047452
PNG
(4-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...)
Show SMILES O=C(CCCN1C2CCC1c1c(C2)[nH]c2ccccc12)c1cccs1
Show InChI InChI=1S/C21H22N2OS/c24-19(20-8-4-12-25-20)7-3-11-23-14-9-10-18(23)21-15-5-1-2-6-16(15)22-17(21)13-14/h1-2,4-6,8,12,14,18,22H,3,7,9-11,13H2
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550n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50016544
PNG
(CHEMBL3277934)
Show SMILES Cl.NC(=N)c1ccc(OCc2cccc(c2)-c2cccc(COc3ccc(cc3)C(N)=N)c2)cc1
Show InChI InChI=1S/C28H26N4O2.ClH/c29-27(30)21-7-11-25(12-8-21)33-17-19-3-1-5-23(15-19)24-6-2-4-20(16-24)18-34-26-13-9-22(10-14-26)28(31)32;/h1-16H,17-18H2,(H3,29,30)(H3,31,32);1H
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570n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055966
PNG
(CHEMBL3325715)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Cl)cc1Br
Show InChI InChI=1S/C16H16BrClN2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(18)6-11(12)17/h4-6H,7-8H2,1-3H3
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610n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)

More data for this
Ligand-Target Pair
Glandular kallikrein


(Sus scrofa)
BDBM50379838
PNG
(CHEMBL2011750)
Show SMILES NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3I)C(N)=N)cc2)c(I)c1
Show InChI InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
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610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic kallikrein using BPPANA as substrate after 15 to 180 mins


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047455
PNG
(1-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...)
Show SMILES C(CCn1ccc2ccccc12)CN1C2CCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C25H27N3/c1-4-10-23-18(7-1)13-16-27(23)14-5-6-15-28-19-11-12-24(28)25-20-8-2-3-9-21(20)26-22(25)17-19/h1-4,7-10,13,16,19,24,26H,5-6,11-12,14-15,17H2
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635n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047456
PNG
(4-[5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8...)
Show SMILES Fc1ccc2[nH]c3CC4CCC(N4CCCC(=O)c4ccco4)c3c2c1
Show InChI InChI=1S/C21H21FN2O2/c22-13-5-7-16-15(11-13)21-17(23-16)12-14-6-8-18(21)24(14)9-1-3-19(25)20-4-2-10-26-20/h2,4-5,7,10-11,14,18,23H,1,3,6,8-9,12H2
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643n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047439
PNG
(1-[9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca...)
Show SMILES C(CCc1ccccc1)CN1C2CCCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C24H28N2/c1-2-9-18(10-3-1)11-6-7-16-26-19-12-8-15-23(26)24-20-13-4-5-14-21(20)25-22(24)17-19/h1-5,9-10,13-14,19,23,25H,6-8,11-12,15-17H2
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670n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Glandular kallikrein


(Sus scrofa)
BDBM50016540
PNG
(CHEMBL3277922)
Show SMILES Cl.NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3Br)C(N)=N)cc2)c(Br)c1
Show InChI InChI=1S/C22H20Br2N4O2.ClH/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24;/h1-10H,11-12H2,(H3,25,26)(H3,27,28);1H
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710n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50046482
PNG
(1-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...)
Show SMILES C(CCc1ccccc1)CN1C2CCC1c1c(C2)[nH]c2ccccc12
Show InChI InChI=1S/C23H26N2/c1-2-8-17(9-3-1)10-6-7-15-25-18-13-14-22(25)23-19-11-4-5-12-20(19)24-21(23)16-18/h1-5,8-9,11-12,18,22,24H,6-7,10,13-16H2
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735n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055965
PNG
(CHEMBL3325716)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C)cc1Br
Show InChI InChI=1S/C17H19BrN2O/c1-10-5-6-13(12(18)7-10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3
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740n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)

More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50046465
PNG
(1-[5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8...)
Show SMILES Fc1ccc2[nH]c3CC4CCC(N4CCCCc4ccccc4)c3c2c1
Show InChI InChI=1S/C23H25FN2/c24-17-9-11-20-19(14-17)23-21(25-20)15-18-10-12-22(23)26(18)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,11,14,18,22,25H,4-5,8,10,12-13,15H2
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769n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047435
PNG
(1-(4-fluorophenyl)-4-[9-phenyl-9,15-diazatetracycl...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)n(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C29H27FN2O/c30-21-14-12-20(13-15-21)28(33)11-6-18-31-23-16-17-26(31)29-24-9-4-5-10-25(24)32(27(29)19-23)22-7-2-1-3-8-22/h1-5,7-10,12-15,23,26H,6,11,16-19H2
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840n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride


Citation and Details
More data for this
Ligand-Target Pair
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