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Compile Data Set for Download or QSAR

Found 1363 hits with Last Name = 'mak' and Initial = 'g'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091825
PNG
(8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,...)
Show SMILES Clc1cc2NCC3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2
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1n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091831
PNG
((R)-8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazin...)
Show SMILES Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1
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3n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091822
PNG
(8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,...)
Show SMILES Clc1cc2NC(=O)C3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)
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4n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091829
PNG
((R)-8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazin...)
Show SMILES Clc1cc2NC[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2/t7-/m1/s1
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7n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091826
PNG
((S)-8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazin...)
Show SMILES Clc1cc2NC[C@@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2/t7-/m0/s1
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8n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091830
PNG
(9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro-1H,...)
Show SMILES FC(F)(F)c1cc2NC(=O)C3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)
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9n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4067640
PNG
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11n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145565
PNG
(1,2,3,4,8,9,10,11,12,13-decahydrocycloocta[b][1,4]...)
Show SMILES C1Cn2c3CCCCCCc3c3cccc(CN1)c23
Show InChI InChI=1S/C17H22N2/c1-2-4-9-16-14(7-3-1)15-8-5-6-13-12-18-10-11-19(16)17(13)15/h5-6,8,18H,1-4,7,9-12H2
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13n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4071277
PNG
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13n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091834
PNG
((R)-9-Chloro-8-trifluoromethyl-2,3,4,4a,5,6-hexahy...)
Show SMILES FC(F)(F)c1cc2NC[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H13ClF3N3/c13-9-4-11-10(3-8(9)12(14,15)16)18-6-7-5-17-1-2-19(7)11/h3-4,7,17-18H,1-2,5-6H2/t7-/m1/s1
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17n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091825
PNG
(8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,...)
Show SMILES Clc1cc2NCC3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2
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18n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4084577
PNG
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18n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4077474
PNG
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20n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091832
PNG
(7,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,...)
Show SMILES Clc1cc(Cl)c2NC(=O)C3CNCCN3c2c1
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-7(13)10-8(4-6)16-2-1-14-5-9(16)11(17)15-10/h3-4,9,14H,1-2,5H2,(H,15,17)
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20n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]-inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091835
PNG
((R)-9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro...)
Show SMILES FC(F)(F)c1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)/t10-/m1/s1
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25n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50292713
PNG
(5'-phospho-2'-deoxyuridine 3-pyrophosphate (P'->5'...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(30)15(9(4-27)38-18)39-42(34,35)40-41(32,33)36-5-10-8(28)3-12(37-10)25-2-1-11(29)24-19(25)31/h1-2,6-10,12,14-15,18,27-28,30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,29,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
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27n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091831
PNG
((R)-8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazin...)
Show SMILES Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1
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32n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091821
PNG
((R)-9-Chloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,...)
Show SMILES Clc1ccc2NC(=O)[C@H]3CNCCN3c2c1
Show InChI InChI=1S/C11H12ClN3O/c12-7-1-2-8-9(5-7)15-4-3-13-6-10(15)11(16)14-8/h1-2,5,10,13H,3-4,6H2,(H,14,16)/t10-/m1/s1
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34n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50145565
PNG
(1,2,3,4,8,9,10,11,12,13-decahydrocycloocta[b][1,4]...)
Show SMILES C1Cn2c3CCCCCCc3c3cccc(CN1)c23
Show InChI InChI=1S/C17H22N2/c1-2-4-9-16-14(7-3-1)15-8-5-6-13-12-18-10-11-19(16)17(13)15/h5-6,8,18H,1-4,7,9-12H2
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36n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity of the compound against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145564
PNG
(4,5,6,7,9,10,11,12-Octahydro-8H-5,7a-diaza-benzo[c...)
Show SMILES C1CCc2c(CC1)c1cccc3CNCCn2c13
Show InChI InChI=1S/C16H20N2/c1-2-6-13-14-7-4-5-12-11-17-9-10-18(16(12)14)15(13)8-3-1/h4-5,7,17H,1-3,6,8-11H2
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38n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50292721
PNG
(CHEMBL504858 | [({[(2R,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H29N7O20P4/c1-8-3-26(20(30)25-18(8)29)12-2-9(10(43-12)4-41-48(31,32)33)45-51(39,40)47-50(37,38)42-5-11-15(46-49(34,35)36)14(28)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)(H2,34,35,36)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
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41n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091822
PNG
(8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,...)
Show SMILES Clc1cc2NC(=O)C3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)
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58n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4073220
PNG
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58n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091826
PNG
((S)-8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazin...)
Show SMILES Clc1cc2NC[C@@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2/t7-/m0/s1
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61n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091827
PNG
((S)-8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazin...)
Show SMILES Clc1cc2NC(=O)[C@@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m0/s1
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66n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145562
PNG
(8,8,10,10-Tetramethyl-1,2,3,4,8,9,10,11-octahydro-...)
Show SMILES CC1(C)Cc2c(c3cccc4CNCCn2c34)C(C)(C)C1
Show InChI InChI=1S/C19H26N2/c1-18(2)10-15-16(19(3,4)12-18)14-7-5-6-13-11-20-8-9-21(15)17(13)14/h5-7,20H,8-12H2,1-4H3
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79n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta2


(Rattus norvegicus (Rat))
CHEMBL4100236
PNG
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80n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091830
PNG
(9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro-1H,...)
Show SMILES FC(F)(F)c1cc2NC(=O)C3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)
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84n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta2


(Rattus norvegicus (Rat))
CHEMBL4071277
PNG
GoogleScholar
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85n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091829
PNG
((R)-8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazin...)
Show SMILES Clc1cc2NC[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2/t7-/m1/s1
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88n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091833
PNG
(8,9-Difluoro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,...)
Show SMILES Fc1cc2NC(=O)C3CNCCN3c2cc1F
Show InChI InChI=1S/C11H11F2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)
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91n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [3H]-mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptami...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091834
PNG
((R)-9-Chloro-8-trifluoromethyl-2,3,4,4a,5,6-hexahy...)
Show SMILES FC(F)(F)c1cc2NC[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H13ClF3N3/c13-9-4-11-10(3-8(9)12(14,15)16)18-6-7-5-17-1-2-19(7)11/h3-4,7,17-18H,1-2,5-6H2/t7-/m1/s1
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92n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]-inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was...


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145568
PNG
(4,5,6,7,9,10-Hexahydro-8H-5,7a-diaza-benzo[cd]cycl...)
Show SMILES C1Cc2c(C1)c1cccc3CNCCn2c13
Show InChI InChI=1S/C14H16N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,15H,2,4,6-9H2
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97n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145569
PNG
(7-Fluoro-1,2,3,4,8,9,10,11-octahydro-[1,4]diazepin...)
Show SMILES Fc1ccc2CNCCn3c4CCCCc4c1c23
Show InChI InChI=1S/C15H17FN2/c16-12-6-5-10-9-17-7-8-18-13-4-2-1-3-11(13)14(12)15(10)18/h5-6,17H,1-4,7-9H2
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111n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4


(Rattus norvegicus (Rat))
CHEMBL4067640
PNG
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125n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50145562
PNG
(8,8,10,10-Tetramethyl-1,2,3,4,8,9,10,11-octahydro-...)
Show SMILES CC1(C)Cc2c(c3cccc4CNCCn2c34)C(C)(C)C1
Show InChI InChI=1S/C19H26N2/c1-18(2)10-15-16(19(3,4)12-18)14-7-5-6-13-11-20-8-9-21(15)17(13)14/h5-7,20H,8-12H2,1-4H3
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152n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity of the compound against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50300582
PNG
(CHEMBL573979 | Dibutyl 2,2,2-trifluoro-1-phenyleth...)
Show SMILES CCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3
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156n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase by Lineweaver-Burk analysis


Bioorg Med Chem Lett 19: 5528-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.065
BindingDB Entry DOI: 10.7270/Q2VH5NXD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091835
PNG
((R)-9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro...)
Show SMILES FC(F)(F)c1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)/t10-/m1/s1
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160n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta2


(Rattus norvegicus (Rat))
CHEMBL4084577
PNG
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167n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
Eosinophil-derived neurotoxin (EDN)


(Homo sapiens (Human))
BDBM50292713
PNG
(5'-phospho-2'-deoxyuridine 3-pyrophosphate (P'->5'...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(30)15(9(4-27)38-18)39-42(34,35)40-41(32,33)36-5-10-8(28)3-12(37-10)25-2-1-11(29)24-19(25)31/h1-2,6-10,12,14-15,18,27-28,30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,29,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
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180n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human EDN


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha4/beta4


(Rattus norvegicus (Rat))
CHEMBL4071277
PNG
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184n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL




J Med Chem 60: 10092-10104 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01250
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50145559
PNG
((R)-2-Methyl-1,2,3,4,8,9,10,11-octahydro-[1,4]diaz...)
Show SMILES C[C@@H]1Cn2c3CCCCc3c3cccc(CN1)c23
Show InChI InChI=1S/C16H20N2/c1-11-10-18-15-8-3-2-6-13(15)14-7-4-5-12(9-17-11)16(14)18/h4-5,7,11,17H,2-3,6,8-10H2,1H3/t11-/m1/s1
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189n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI


Bioorg Med Chem Lett 14: 2603-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.100
BindingDB Entry DOI: 10.7270/Q2QZ29F3
More data for this
Ligand-Target Pair
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