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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50046483   
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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96n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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 1B


(Homo sapiens (human))
BDBM50114920
PNG
((+/-)-Nantenine | NANTENINE | Nantenine | Nantenin...)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23
Show InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
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100n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114921
PNG
(CHEMBL3608451)
Show SMILES CCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1S/C27H27NO4/c1-4-30-27-24(29-3)13-19-20(16-8-6-5-7-9-16)14-28(2)21-10-17-11-22-23(32-15-31-22)12-18(17)26(27)25(19)21/h5-9,11-13,20-21H,4,10,14-15H2,1-3H3
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209n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114874
PNG
(CHEMBL3609143)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OCC1CC1)c23)c1ccccc1
Show InChI InChI=1S/C29H29NO4/c1-30-14-22(18-6-4-3-5-7-18)21-13-26(31-2)29(32-15-17-8-9-17)28-20-12-25-24(33-16-34-25)11-19(20)10-23(30)27(21)28/h3-7,11-13,17,22-23H,8-10,14-16H2,1-2H3
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299n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114873
PNG
(CHEMBL3609140)
Show SMILES CCCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1S/C28H29NO4/c1-4-10-31-28-25(30-3)14-20-21(17-8-6-5-7-9-17)15-29(2)22-11-18-12-23-24(33-16-32-23)13-19(18)27(28)26(20)22/h5-9,12-14,21-22H,4,10-11,15-16H2,1-3H3
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307n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114924
PNG
(CHEMBL3609144)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OCC=C)c23)c1ccccc1
Show InChI InChI=1S/C28H27NO4/c1-4-10-31-28-25(30-3)14-20-21(17-8-6-5-7-9-17)15-29(2)22-11-18-12-23-24(33-16-32-23)13-19(18)27(28)26(20)22/h4-9,12-14,21-22H,1,10-11,15-16H2,2-3H3
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416n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114926
PNG
(CHEMBL3609147)
Show SMILES CCN1CC(c2ccccc2)c2cc(OC)c(OC)c3-c4cc5OCOc5cc4CC1c23
Show InChI InChI=1S/C27H27NO4/c1-4-28-14-20(16-8-6-5-7-9-16)19-13-24(29-2)27(30-3)26-18-12-23-22(31-15-32-23)11-17(18)10-21(28)25(19)26/h5-9,11-13,20-21H,4,10,14-15H2,1-3H3
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419n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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433n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to alpha2C adrenoceptor (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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114920
PNG
((+/-)-Nantenine | NANTENINE | Nantenine | Nantenin...)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23
Show InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
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543n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114922
PNG
(CHEMBL3609141)
Show SMILES CCCCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1S/C29H31NO4/c1-4-5-11-32-29-26(31-3)15-21-22(18-9-7-6-8-10-18)16-30(2)23-12-19-13-24-25(34-17-33-24)14-20(19)28(29)27(21)23/h6-10,13-15,22-23H,4-5,11-12,16-17H2,1-3H3
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601n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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 6 (5-HT6)


(Homo sapiens (human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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627n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114923
PNG
(CHEMBL3609142)
Show SMILES CCCCCCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1S/C31H35NO4/c1-4-5-6-10-13-34-31-28(33-3)17-23-24(20-11-8-7-9-12-20)18-32(2)25-14-21-15-26-27(36-19-35-26)16-22(21)30(31)29(23)25/h7-9,11-12,15-17,24-25H,4-6,10,13-14,18-19H2,1-3H3
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663n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114925
PNG
(CHEMBL3609146)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1O)c23)c1ccccc1
Show InChI InChI=1S/C25H23NO4/c1-26-12-18(14-6-4-3-5-7-14)17-11-22(28-2)25(27)24-16-10-21-20(29-13-30-21)9-15(16)8-19(26)23(17)24/h3-7,9-11,18-19,27H,8,12-13H2,1-2H3
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715n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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719n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to alpha2A adrenoceptor (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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50114927
PNG
(CHEMBL3609148)
Show SMILES COc1cc2C(CN(CC3CC3)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C29H29NO4/c1-31-26-13-21-22(18-6-4-3-5-7-18)15-30(14-17-8-9-17)23-10-19-11-24-25(34-16-33-24)12-20(19)28(27(21)23)29(26)32-2/h3-7,11-13,17,22-23H,8-10,14-16H2,1-2H3
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1.43E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B 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 1B


(Homo sapiens (human))
BDBM50114873
PNG
(CHEMBL3609140)
Show SMILES CCCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1S/C28H29NO4/c1-4-10-31-28-25(30-3)14-20-21(17-8-6-5-7-9-17)15-29(2)22-11-18-12-23-24(33-16-32-23)13-19(18)27(28)26(20)22/h5-9,12-14,21-22H,4,10-11,15-16H2,1-3H3
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1.61E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from 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 1B


(Homo sapiens (human))
BDBM50114874
PNG
(CHEMBL3609143)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OCC1CC1)c23)c1ccccc1
Show InChI InChI=1S/C29H29NO4/c1-30-14-22(18-6-4-3-5-7-18)21-13-26(31-2)29(32-15-17-8-9-17)28-20-12-25-24(33-16-34-25)11-19(20)10-23(30)27(21)28/h3-7,11-13,17,22-23H,8-10,14-16H2,1-2H3
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2.47E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from 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
Translocator protein


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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2.90E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to PBR (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
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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3.22E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to alpha2B adrenoceptor (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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 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 1B


(Homo sapiens (human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Agonist activity at 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