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Compile Data Set for Download or QSAR

Found 283 hits from City University of New York   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50249134
PNG
(4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2...)
Show SMILES CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
Show InChI InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
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0.316n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.012
BindingDB Entry DOI: 10.7270/Q2MW2JXN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1/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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0.710n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay


J Nat Prod 78: 722-9 (2015)


Article DOI: 10.1021/np500893h
BindingDB Entry DOI: 10.7270/Q23B61WB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(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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1.10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210757
PNG
(CHEMBL3921278)
Show SMILES CCOc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C20H22BrNO4/c1-3-26-20-14-10-22-5-4-11-6-19(25-2)17(23)8-12(11)16(22)7-13(14)15(21)9-18(20)24/h6,8-9,16,23-24H,3-5,7,10H2,1-2H3/t16-/s2
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1.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178978
PNG
(CHEMBL3815112)
Show SMILES COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
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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1.80n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467922
PNG
(CHEMBL4283982)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(Cl)cc3)Cc2cc1O
Show InChI InChI=1S/C21H25ClN2O3/c1-27-20-13-16-8-11-24(14-17(16)12-19(20)25)10-3-2-9-23-21(26)15-4-6-18(22)7-5-15/h4-7,12-13,25H,2-3,8-11,14H2,1H3,(H,23,26)
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2.10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210764
PNG
(CHEMBL3976659)
Show SMILES CCCOc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C21H24BrNO4/c1-3-6-27-21-15-11-23-5-4-12-7-20(26-2)18(24)9-13(12)17(23)8-14(15)16(22)10-19(21)25/h7,9-10,17,24-25H,3-6,8,11H2,1-2H3/t17-/s2
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2.20n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210759
PNG
(CHEMBL3905947)
Show SMILES CCCCOc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C22H26BrNO4/c1-3-4-7-28-22-16-12-24-6-5-13-8-21(27-2)19(25)10-14(13)18(24)9-15(16)17(23)11-20(22)26/h8,10-11,18,25-26H,3-7,9,12H2,1-2H3/t18-/s2
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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) 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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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467929
PNG
(CHEMBL4287471)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3)Cc2cc1O
Show InChI InChI=1S/C27H30N2O3/c1-32-26-18-23-13-16-29(19-24(23)17-25(26)30)15-6-5-14-28-27(31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,17-18,30H,5-6,13-16,19H2,1H3,(H,28,31)
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2.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467924
PNG
(CHEMBL4287062)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc4ccccc4c3)Cc2cc1O
Show InChI InChI=1S/C25H28N2O3/c1-30-24-16-20-10-13-27(17-22(20)15-23(24)28)12-5-4-11-26-25(29)21-9-8-18-6-2-3-7-19(18)14-21/h2-3,6-9,14-16,28H,4-5,10-13,17H2,1H3,(H,26,29)
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2.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178979
PNG
(CHEMBL3813796)
Show SMILES COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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3.10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178980
PNG
(CHEMBL3813726)
Show SMILES COc1ccc(CCN(CCCc2ccccc2Br)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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3.40n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467928
PNG
(CHEMBL4291172)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(Br)cc3)Cc2cc1O
Show InChI InChI=1S/C21H25BrN2O3/c1-27-20-13-16-8-11-24(14-17(16)12-19(20)25)10-3-2-9-23-21(26)15-4-6-18(22)7-5-15/h4-7,12-13,25H,2-3,8-11,14H2,1H3,(H,23,26)
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3.40n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210767
PNG
(CHEMBL3945691)
Show SMILES COCCOc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C21H24BrNO5/c1-26-5-6-28-21-15-11-23-4-3-12-7-20(27-2)18(24)9-13(12)17(23)8-14(15)16(22)10-19(21)25/h7,9-10,17,24-25H,3-6,8,11H2,1-2H3/t17-/s2
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4.20n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467932
PNG
(CHEMBL4294577)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(F)cc3)Cc2cc1O
Show InChI InChI=1S/C21H25FN2O3/c1-27-20-13-16-8-11-24(14-17(16)12-19(20)25)10-3-2-9-23-21(26)15-4-6-18(22)7-5-15/h4-7,12-13,25H,2-3,8-11,14H2,1H3,(H,23,26)
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4.40n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210761
PNG
(CHEMBL3961827)
Show SMILES CCOc1c(O)ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C20H23NO4/c1-3-25-20-15-11-21-7-6-13-9-19(24-2)18(23)10-14(13)16(21)8-12(15)4-5-17(20)22/h4-5,9-10,16,22-23H,3,6-8,11H2,1-2H3/t16-/s2
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5.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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5.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC
Show InChI InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/s2
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5.90n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467930
PNG
(CHEMBL4293886)
Show SMILES COc1ccc(cc1)C(=O)NCCCCN1CCc2cc(OC)c(O)cc2C1
Show InChI InChI=1S/C22H28N2O4/c1-27-19-7-5-16(6-8-19)22(26)23-10-3-4-11-24-12-9-17-14-21(28-2)20(25)13-18(17)15-24/h5-8,13-14,25H,3-4,9-12,15H2,1-2H3,(H,23,26)
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5.90n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467926
PNG
(CHEMBL4290759)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(cc3)C#N)Cc2cc1O
Show InChI InChI=1S/C22H25N3O3/c1-28-21-13-18-8-11-25(15-19(18)12-20(21)26)10-3-2-9-24-22(27)17-6-4-16(14-23)5-7-17/h4-7,12-13,26H,2-3,8-11,15H2,1H3,(H,24,27)
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6.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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6.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210754
PNG
(CHEMBL3982215)
Show SMILES COCCOc1c(O)ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C21H25NO5/c1-25-7-8-27-21-16-12-22-6-5-14-10-20(26-2)19(24)11-15(14)17(22)9-13(16)3-4-18(21)23/h3-4,10-11,17,23-24H,5-9,12H2,1-2H3/t17-/s2
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7.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467933
PNG
(CHEMBL4294279)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(O)cc3)Cc2cc1O
Show InChI InChI=1S/C21H26N2O4/c1-27-20-13-16-8-11-23(14-17(16)12-19(20)25)10-3-2-9-22-21(26)15-4-6-18(24)7-5-15/h4-7,12-13,24-25H,2-3,8-11,14H2,1H3,(H,22,26)
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8.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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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9.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210763
PNG
(CHEMBL3894329)
Show SMILES CCC(C)Oc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C22H26BrNO4/c1-4-12(2)28-22-16-11-24-6-5-13-7-21(27-3)19(25)9-14(13)18(24)8-15(16)17(23)10-20(22)26/h7,9-10,12,18,25-26H,4-6,8,11H2,1-3H3/t12?,18-/s2
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9.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467925
PNG
(CHEMBL4280542)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(I)cc3)Cc2cc1O
Show InChI InChI=1S/C21H25IN2O3/c1-27-20-13-16-8-11-24(14-17(16)12-19(20)25)10-3-2-9-23-21(26)15-4-6-18(22)7-5-15/h4-7,12-13,25H,2-3,8-11,14H2,1H3,(H,23,26)
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10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210756
PNG
(CHEMBL3975220)
Show SMILES CCCCOc1c(O)ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C22H27NO4/c1-3-4-9-27-22-17-13-23-8-7-15-11-21(26-2)20(25)12-16(15)18(23)10-14(17)5-6-19(22)24/h5-6,11-12,18,24-25H,3-4,7-10,13H2,1-2H3/t18-/s2
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210762
PNG
(CHEMBL3954556)
Show SMILES CCCOc1c(O)ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C21H25NO4/c1-3-8-26-21-16-12-22-7-6-14-10-20(25-2)19(24)11-15(14)17(22)9-13(16)4-5-18(21)23/h4-5,10-11,17,23-24H,3,6-9,12H2,1-2H3/t17-/s2
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D2-like dopamine receptor


(Homo sapiens (Human))
BDBM50467934
PNG
(CHEMBL4285984)
Show SMILES COc1cccc(c1)C(=O)NCCCCN1CCc2cc(OC)c(O)cc2C1
Show InChI InChI=1S/C22H28N2O4/c1-27-19-7-5-6-17(12-19)22(26)23-9-3-4-10-24-11-8-16-14-21(28-2)20(25)13-18(16)15-24/h5-7,12-14,25H,3-4,8-11,15H2,1-2H3,(H,23,26)
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes


ACS Med Chem Lett 9: 990-995 (2018)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178981
PNG
(CHEMBL3813855)
Show SMILES COc1ccc(CCN(CCCc2ccccc2I)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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13n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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13n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178973
PNG
(CHEMBL3815066)
Show SMILES COc1ccc(CCN(CCCc2cccc(Br)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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14n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178964
PNG
(CHEMBL3814737)
Show SMILES COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-11-7-22(18-27(25)32-2)13-16-30(15-3-4-21-5-9-24(29)10-6-21)17-14-23-8-12-26-28(19-23)34-20-33-26/h5-12,18-19H,3-4,13-17,20H2,1-2H3
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14n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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15n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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15n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50090078
PNG
(CHEMBL3581245)
Show SMILES CCCCOc1cc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34
Show InChI InChI=1/C24H31NO4/c1-6-7-10-29-20-13-16-11-18-22-15(8-9-25(18)2)12-21(27-4)24(28-5)23(22)17(16)14-19(20)26-3/h12-14,18H,6-11H2,1-5H3/t18-/s2
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15n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay


J Nat Prod 78: 722-9 (2015)


Article DOI: 10.1021/np500893h
BindingDB Entry DOI: 10.7270/Q23B61WB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178969
PNG
(CHEMBL3814821)
Show SMILES COc1ccc(CCN(CCCc2cccc(Cl)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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17n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178968
PNG
(CHEMBL3815000)
Show SMILES COc1ccc(CCN(CCCc2cccc(F)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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18n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50178977
PNG
(CHEMBL3814559)
Show SMILES COc1ccc(CCN(CCCc2cccc(I)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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18n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.079
BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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18n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay


J Nat Prod 78: 722-9 (2015)


Article DOI: 10.1021/np500893h
BindingDB Entry DOI: 10.7270/Q23B61WB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50210754
PNG
(CHEMBL3982215)
Show SMILES COCCOc1c(O)ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
Show InChI InChI=1/C21H25NO5/c1-25-7-8-27-21-16-12-22-6-5-14-10-20(26-2)19(24)11-15(14)17(22)9-13(16)3-4-18(21)23/h3-4,10-11,17,23-24H,5-9,12H2,1-2H3/t17-/s2
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18n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting metho...


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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19n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
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