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Compile Data Set for Download or QSAR

Found 1040 hits with Last Name = 'partyka' and Initial = 'a'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.0400n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human dopamine D3 receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2S receptor expressed in HEK293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50070798
PNG
(CHEMBL3409256)
Show SMILES NC(=O)c1ccccc1OCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30N4O4S/c29-28(33)24-10-4-5-13-27(24)36-21-7-15-30-17-19-31(20-18-30)25-11-6-12-26-23(25)14-16-32(26)37(34,35)22-8-2-1-3-9-22/h1-6,8-14,16H,7,15,17-21H2,(H2,29,33)
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0.100n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human dopamine D3 receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM21367
PNG
(6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(...)
Show SMILES CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc23)CC1
Show InChI InChI=1S/C27H37N3OS/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
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0.220n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 92: 202-11 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.041
BindingDB Entry DOI: 10.7270/Q2TT4SNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.300n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258433
PNG
(CHEMBL4062817)
Show InChI InChI=1S/C27H28FN3O2S/c28-23-8-10-27-25(18-23)26(19-29-27)21-11-15-31(16-12-21)14-4-3-13-30-34(32,33)24-9-7-20-5-1-2-6-22(20)17-24/h1-2,5-11,17-19,29-30H,3-4,12-16H2
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0.300n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50070831
PNG
(CHEMBL3409238)
Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4n(ccc34)S(=O)(=O)c3ccccc3)cc2N1
Show InChI InChI=1S/C31H34N4O4S/c36-31-14-12-24-11-13-25(23-28(24)32-31)39-22-5-4-16-33-18-20-34(21-19-33)29-9-6-10-30-27(29)15-17-35(30)40(37,38)26-7-2-1-3-8-26/h1-3,6-11,13,15,17,23H,4-5,12,14,16,18-22H2,(H,32,36)
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0.400n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK-293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]RX-821002 from human adrenergic alpha2C receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES [#6]-[#8]-c1cc(-[#8]-[#6])c(cc1-[#7][S;v6](=O)(=O)c1ccc(cc1)C(F)(F)F)-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]C2([#6]-[#6]-1)[#7]-[#6](=O)-[#7]-[#6]2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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0.600n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in HEK-293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50258402
PNG
(CHEMBL4065568)
Show InChI InChI=1S/C22H24ClN3O2S/c1-16-3-2-4-19(13-16)29(27,28)25-9-12-26-10-7-17(8-11-26)21-15-24-22-6-5-18(23)14-20(21)22/h2-7,13-15,24-25H,8-12H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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0.631n/an/an/an/an/an/an/an/a



Department of Technology and Biotechnology of Drugs, Jagiellonian University, Medical College, Medyczna 9, PL 30-688 Kraków, Poland. Electronic address: dlazewska@cm-uj.krakow.pl.

Curated by ChEMBL




Eur J Med Chem 135: 117-124 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.033
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258409
PNG
(CHEMBL4092243)
Show InChI InChI=1S/C26H26FN3O2S/c27-22-7-9-26-24(17-22)25(18-28-26)20-10-14-30(15-11-20)13-3-12-29-33(31,32)23-8-6-19-4-1-2-5-21(19)16-23/h1-2,4-10,16-18,28-29H,3,11-15H2
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0.700n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50419052
PNG
(SB-399885)
Show SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2/h3-4,9-11,21-22H,5-8H2,1-2H3
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0.724n/an/an/an/an/an/an/an/a



Department of Technology and Biotechnology of Drugs, Jagiellonian University, Medical College, Medyczna 9, PL 30-688 Kraków, Poland. Electronic address: dlazewska@cm-uj.krakow.pl.

Curated by ChEMBL




Eur J Med Chem 135: 117-124 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.033
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.800n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT7 receptor expressed in CHO cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.800n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr


Eur J Med Chem 60: 42-50 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.042
BindingDB Entry DOI: 10.7270/Q21V5G98
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50258454
PNG
(CHEMBL4095555)
Show InChI InChI=1S/C21H21ClFN3O2S/c22-16-4-5-21-19(12-16)20(14-24-21)15-6-9-26(10-7-15)11-8-25-29(27,28)18-3-1-2-17(23)13-18/h1-6,12-14,24-25H,7-11H2
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50070798
PNG
(CHEMBL3409256)
Show SMILES NC(=O)c1ccccc1OCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30N4O4S/c29-28(33)24-10-4-5-13-27(24)36-21-7-15-30-17-19-31(20-18-30)25-11-6-12-26-23(25)14-16-32(26)37(34,35)22-8-2-1-3-9-22/h1-6,8-14,16H,7,15,17-21H2,(H2,29,33)
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1n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50258490
PNG
(CHEMBL4104622)
Show InChI InChI=1S/C21H22ClN3O3S/c22-16-4-5-21-19(12-16)20(14-23-21)15-6-9-25(10-7-15)11-8-24-29(27,28)18-3-1-2-17(26)13-18/h1-6,12-14,23-24,26H,7-11H2
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50034797
PNG
(CHEMBL3361000)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCCn2cnc3n(C)c(=O)n(C)c(=O)c23)CC1
Show InChI InChI=1S/C23H32N6O3.ClH/c1-25-21-20(22(30)26(2)23(25)31)29(17-24-21)12-8-4-7-11-27-13-15-28(16-14-27)18-9-5-6-10-19(18)32-3;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3;1H
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1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus


Bioorg Med Chem 23: 212-21 (2014)


Article DOI: 10.1016/j.bmc.2014.11.008
BindingDB Entry DOI: 10.7270/Q2WD425D
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50034793
PNG
(CHEMBL3360996)
Show SMILES Cl.Cn1c2ncn(CCCCN3CCN(CC3)c3cccc(Cl)c3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H27ClN6O2.ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)9-4-3-8-26-10-12-27(13-11-26)17-7-5-6-16(22)14-17;/h5-7,14-15H,3-4,8-13H2,1-2H3;1H
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1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus


Bioorg Med Chem 23: 212-21 (2014)


Article DOI: 10.1016/j.bmc.2014.11.008
BindingDB Entry DOI: 10.7270/Q2WD425D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50003915
PNG
(CHEMBL3235744)
Show SMILES CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1 |r|
Show InChI InChI=1S/C27H36N4O2S/c1-34-25-12-7-6-11-23(25)30-17-15-29(16-18-30)14-8-2-3-13-26(32)31-20-22-10-5-4-9-21(22)19-24(31)27(28)33/h4-7,9-12,24H,2-3,8,13-20H2,1H3,(H2,28,33)/t24-/m0/s1
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<1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 92: 202-11 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.041
BindingDB Entry DOI: 10.7270/Q2TT4SNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50070614
PNG
(CHEMBL3409037)
Show SMILES CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)CC1 |r|
Show InChI InChI=1/C30H48N4O2/c1-25(2)26-13-7-8-14-27(26)32-23-21-31(22-24-32)17-9-4-3-6-16-29(35)34-20-12-15-28(34)30(36)33-18-10-5-11-19-33/h7-8,13-14,25,28H,3-6,9-12,15-24H2,1-2H3/t28-/s2
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1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 92: 202-11 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.041
BindingDB Entry DOI: 10.7270/Q2TT4SNW
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50083369
PNG
(CHEMBL3423339)
Show SMILES Cc1cn2c(nc3n(C)c(=O)n(C)c(=O)c23)n1CCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C26H35N7O2/c1-18-9-8-10-21(20(18)3)31-15-13-30(14-16-31)11-6-7-12-32-19(2)17-33-22-23(27-25(32)33)28(4)26(35)29(5)24(22)34/h8-10,17H,6-7,11-16H2,1-5H3
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<1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor incubated for 20 mins by microbeta plate reader based method


Eur J Med Chem 97: 142-54 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.046
BindingDB Entry DOI: 10.7270/Q2TQ637Z
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50143280
PNG
(CHEMBL3759205)
Show SMILES CC(C)c1cccc(OCCN2C3CCC2CC(C3)NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1/C24H31FN2O3S/c1-17(2)18-4-3-5-23(14-18)30-13-12-27-21-8-9-22(27)16-20(15-21)26-31(28,29)24-10-6-19(25)7-11-24/h3-7,10-11,14,17,20-22,26H,8-9,12-13,15-16H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 108: 334-46 (2016)


BindingDB Entry DOI: 10.7270/Q28S4RRH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50258491
PNG
(CHEMBL4088249)
Show InChI InChI=1S/C21H21ClFN3O2S/c22-16-1-6-21-19(13-16)20(14-24-21)15-7-10-26(11-8-15)12-9-25-29(27,28)18-4-2-17(23)3-5-18/h1-7,13-14,24-25H,8-12H2
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258463
PNG
(CHEMBL4070254)
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-18-4-3-5-20(14-18)31(29,30)27-10-1-2-11-28-12-8-17(9-13-28)22-16-26-23-7-6-19(25)15-21(22)23/h3-8,14-16,26-27H,1-2,9-13H2
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1n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50258455
PNG
(CHEMBL4075144)
Show InChI InChI=1S/C22H23ClFN3O2S/c23-17-5-6-22-20(13-17)21(15-25-22)16-7-11-27(12-8-16)10-2-9-26-30(28,29)19-4-1-3-18(24)14-19/h1,3-7,13-15,25-26H,2,8-12H2
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1.10n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50098551
PNG
((R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolid...)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 |r|
Show InChI InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6750-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.044
BindingDB Entry DOI: 10.7270/Q2028S0V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50034792
PNG
(CHEMBL3360995)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCn2cnc3n(C)c(=O)n(C)c(=O)c23)CC1
Show InChI InChI=1S/C22H30N6O3.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(16-23-20)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;1H
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1.20n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus


Bioorg Med Chem 23: 212-21 (2014)


Article DOI: 10.1016/j.bmc.2014.11.008
BindingDB Entry DOI: 10.7270/Q2WD425D
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50070831
PNG
(CHEMBL3409238)
Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4n(ccc34)S(=O)(=O)c3ccccc3)cc2N1
Show InChI InChI=1S/C31H34N4O4S/c36-31-14-12-24-11-13-25(23-28(24)32-31)39-22-5-4-16-33-18-20-34(21-19-33)29-9-6-10-30-27(29)15-17-35(30)40(37,38)26-7-2-1-3-8-26/h1-3,6-11,13,15,17,23H,4-5,12,14,16,18-22H2,(H,32,36)
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1.30n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation cou...


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50070820
PNG
(CHEMBL3409242)
Show SMILES Clc1cccc(Cn2ccc3c(cccc23)N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1
Show InChI InChI=1S/C32H35ClN4O2/c33-26-6-3-5-24(21-26)23-37-15-13-28-30(7-4-8-31(28)37)36-18-16-35(17-19-36)14-1-2-20-39-27-11-9-25-10-12-32(38)34-29(25)22-27/h3-9,11,13,15,21-22H,1-2,10,12,14,16-20,23H2,(H,34,38)
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1.30n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation cou...


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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1.30n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
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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1.40n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258490
PNG
(CHEMBL4104622)
Show InChI InChI=1S/C21H22ClN3O3S/c22-16-4-5-21-19(12-16)20(14-23-21)15-6-9-25(10-7-15)11-8-24-29(27,28)18-3-1-2-17(26)13-18/h1-6,12-14,23-24,26H,7-11H2
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1.5n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50258463
PNG
(CHEMBL4070254)
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-18-4-3-5-20(14-18)31(29,30)27-10-1-2-11-28-12-8-17(9-13-28)22-16-26-23-7-6-19(25)15-21(22)23/h3-8,14-16,26-27H,1-2,9-13H2
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1.70n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50070904
PNG
(CHEMBL3409258)
Show SMILES CC(C)Oc1ccccc1OCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H35N3O4S/c1-24(2)37-30-15-7-6-14-29(30)36-23-9-17-31-19-21-32(22-20-31)27-12-8-13-28-26(27)16-18-33(28)38(34,35)25-10-4-3-5-11-25/h3-8,10-16,18,24H,9,17,19-23H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in HEK-293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50258470
PNG
(CHEMBL4071451)
Show InChI InChI=1S/C25H24FN3O2S/c26-21-6-8-25-23(16-21)24(17-27-25)19-9-12-29(13-10-19)14-11-28-32(30,31)22-7-5-18-3-1-2-4-20(18)15-22/h1-9,15-17,27-28H,10-14H2
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1.70n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258455
PNG
(CHEMBL4075144)
Show InChI InChI=1S/C22H23ClFN3O2S/c23-17-5-6-22-20(13-17)21(15-25-22)16-7-11-27(12-8-16)10-2-9-26-30(28,29)19-4-1-3-18(24)14-19/h1,3-7,13-15,25-26H,2,8-12H2
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1.70n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50258402
PNG
(CHEMBL4065568)
Show InChI InChI=1S/C22H24ClN3O2S/c1-16-3-2-4-19(13-16)29(27,28)25-9-12-26-10-7-17(8-11-26)21-15-24-22-6-5-18(23)14-20(21)22/h2-7,13-15,24-25H,8-12H2,1H3
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1.80n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50258489
PNG
(CHEMBL4087852)
Show InChI InChI=1S/C23H25ClFN3O2S/c24-18-6-7-23-21(14-18)22(16-26-23)17-8-12-28(13-9-17)11-2-1-10-27-31(29,30)20-5-3-4-19(25)15-20/h3-8,14-16,26-27H,1-2,9-13H2
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1.80n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50258454
PNG
(CHEMBL4095555)
Show InChI InChI=1S/C21H21ClFN3O2S/c22-16-4-5-21-19(12-16)20(14-24-21)15-6-9-26(10-7-15)11-8-25-29(27,28)18-3-1-2-17(23)13-18/h1-6,12-14,24-25H,7-11H2
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2n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50258464
PNG
(CHEMBL4080399)
Show InChI InChI=1S/C22H24ClN3O3S/c23-17-5-6-22-20(13-17)21(15-24-22)16-7-11-26(12-8-16)10-2-9-25-30(28,29)19-4-1-3-18(27)14-19/h1,3-7,13-15,24-25,27H,2,8-12H2
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2n/an/an/an/an/an/an/an/a



Faculty of Pharmacy, Jagiellonian University Medical College , 9 Medyczna Street, 30-688 Kraków, Poland.

Curated by ChEMBL




J Med Chem 60: 7483-7501 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00839
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50083497
PNG
(CHEMBL3423377)
Show SMILES Cn1c2nc3n(CCCCCN4CCN(CC4)c4ccccc4O)c(=O)ccn3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H31N7O4/c1-27-22-21(23(35)28(2)25(27)36)32-13-10-20(34)31(24(32)26-22)12-7-3-6-11-29-14-16-30(17-15-29)18-8-4-5-9-19(18)33/h4-5,8-10,13,33H,3,6-7,11-12,14-17H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor incubated for 20 mins by microbeta plate reader based method


Eur J Med Chem 97: 142-54 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.046
BindingDB Entry DOI: 10.7270/Q2TQ637Z
More data for this
Ligand-Target Pair
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