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Compile Data Set for Download or QSAR

Found 652 hits with Last Name = 'meng' and Initial = 'q'   
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 1D


(Homo sapiens (Human))
BDBM50090516
PNG
(5-tert-Butyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(cc12)C(C)(C)C
Show InChI InChI=1S/C18H26N2/c1-18(2,3)14-7-8-17-16(11-14)13(12-19-17)10-15-6-5-9-20(15)4/h7-8,11-12,15,19H,5-6,9-10H2,1-4H3/t15-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090517
PNG
(5-Isopropyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
Show InChI InChI=1S/C17H24N2/c1-12(2)13-6-7-17-16(10-13)14(11-18-17)9-15-5-4-8-19(15)3/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3/t15-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090519
PNG
(CHEMBL300519 | [2-(5-Isopropyl-1H-indol-3-yl)-ethy...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C15H22N2/c1-11(2)12-5-6-15-14(9-12)13(10-16-15)7-8-17(3)4/h5-6,9-11,16H,7-8H2,1-4H3
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0.400n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090523
PNG
(2-(5-tert-Butyl-1-methyl-1H-indol-3-yl)-ethylamine...)
Show SMILES Cn1cc(CCN)c2cc(ccc12)C(C)(C)C
Show InChI InChI=1S/C15H22N2/c1-15(2,3)12-5-6-14-13(9-12)11(7-8-16)10-17(14)4/h5-6,9-10H,7-8,16H2,1-4H3
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0.450n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088870
PNG
(CHEMBL171129 | Dimethyl-[2-(5-thiophen-3-yl-1H-ind...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccsc1
Show InChI InChI=1S/C16H18N2S/c1-18(2)7-5-13-10-17-16-4-3-12(9-15(13)16)14-6-8-19-11-14/h3-4,6,8-11,17H,5,7H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088867
PNG
(CHEMBL170192 | Dimethyl-[2-(5-thiophen-2-yl-1H-ind...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C16H18N2S/c1-18(2)8-7-13-11-17-15-6-5-12(10-14(13)15)16-4-3-9-19-16/h3-6,9-11,17H,7-8H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090522
PNG
(5-Ethyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H-...)
Show SMILES CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
Show InChI InChI=1S/C16H22N2/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3/t14-/m1/s1
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0.970n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088863
PNG
(2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine | CHE...)
Show SMILES NCCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C14H14N2S/c15-6-5-11-9-16-13-4-3-10(8-12(11)13)14-2-1-7-17-14/h1-4,7-9,16H,5-6,15H2
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1.70n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088864
PNG
(3-[2-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-ethyl]-...)
Show SMILES COC[C@@H]1CCCN1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C20H24N2OS/c1-23-14-17-4-2-9-22(17)10-8-16-13-21-19-7-6-15(12-18(16)19)20-5-3-11-24-20/h3,5-7,11-13,17,21H,2,4,8-10,14H2,1H3/t17-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090521
PNG
(5-tert-Butyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole...)
Show SMILES CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C18H26N2/c1-18(2,3)15-6-7-17-16(12-15)14(13-19-17)8-11-20-9-4-5-10-20/h6-7,12-13,19H,4-5,8-11H2,1-3H3
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2.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088869
PNG
(3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiop...)
Show SMILES CC1CCC(C)N1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C20H24N2S/c1-14-5-6-15(2)22(14)10-9-17-13-21-19-8-7-16(12-18(17)19)20-4-3-11-23-20/h3-4,7-8,11-15,21H,5-6,9-10H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088866
PNG
(CHEMBL174355 | Dimethyl-{2-[5-(5-methyl-thiophen-2...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccc(C)s1
Show InChI InChI=1S/C17H20N2S/c1-12-4-7-17(20-12)13-5-6-16-15(10-13)14(11-18-16)8-9-19(2)3/h4-7,10-11,18H,8-9H2,1-3H3
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3.20n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090515
PNG
(5-Methyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H...)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(C)cc12
Show InChI InChI=1S/C15H20N2/c1-11-5-6-15-14(8-11)12(10-16-15)9-13-4-3-7-17(13)2/h5-6,8,10,13,16H,3-4,7,9H2,1-2H3/t13-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088868
PNG
(3-[2-(2,5-Dihydro-pyrrol-1-yl)-ethyl]-5-thiophen-2...)
Show SMILES C(Cc1c[nH]c2ccc(cc12)-c1cccs1)N1CC=CC1
Show InChI InChI=1S/C18H18N2S/c1-2-9-20(8-1)10-7-15-13-19-17-6-5-14(12-16(15)17)18-4-3-11-21-18/h1-6,11-13,19H,7-10H2
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4.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090518
PNG
(5-Isopropyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole ...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C17H24N2/c1-13(2)14-5-6-17-16(11-14)15(12-18-17)7-10-19-8-3-4-9-19/h5-6,11-13,18H,3-4,7-10H2,1-2H3
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5.30n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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5.5n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088860
PNG
(CHEMBL422737 | {2-[5-(5-Chloro-thiophen-2-yl)-1H-i...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccc(Cl)s1
Show InChI InChI=1S/C16H17ClN2S/c1-19(2)8-7-12-10-18-14-4-3-11(9-13(12)14)15-5-6-16(17)20-15/h3-6,9-10,18H,7-8H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088865
PNG
(CHEMBL174141 | {(S)-1-[2-(5-Thiophen-2-yl-1H-indol...)
Show SMILES OC[C@@H]1CCCN1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C19H22N2OS/c22-13-16-3-1-8-21(16)9-7-15-12-20-18-6-5-14(11-17(15)18)19-4-2-10-23-19/h2,4-6,10-12,16,20,22H,1,3,7-9,13H2/t16-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088864
PNG
(3-[2-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-ethyl]-...)
Show SMILES COC[C@@H]1CCCN1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C20H24N2OS/c1-23-14-17-4-2-9-22(17)10-8-16-13-21-19-7-6-15(12-18(16)19)20-5-3-11-24-20/h3,5-7,11-13,17,21H,2,4,8-10,14H2,1H3/t17-/m0/s1
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9.90n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090517
PNG
(5-Isopropyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
Show InChI InChI=1S/C17H24N2/c1-12(2)13-6-7-17-16(10-13)14(11-18-17)9-15-5-4-8-19(15)3/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3/t15-/m1/s1
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10n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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11n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090519
PNG
(CHEMBL300519 | [2-(5-Isopropyl-1H-indol-3-yl)-ethy...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C15H22N2/c1-11(2)12-5-6-15-14(9-12)13(10-16-15)7-8-17(3)4/h5-6,9-11,16H,7-8H2,1-4H3
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14n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50049099
PNG
(CHEMBL50492 | [2-(5-Ethyl-1H-indol-3-yl)-ethyl]-di...)
Show SMILES CCc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H20N2/c1-4-11-5-6-14-13(9-11)12(10-15-14)7-8-16(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3
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16n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090516
PNG
(5-tert-Butyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(cc12)C(C)(C)C
Show InChI InChI=1S/C18H26N2/c1-18(2,3)14-7-8-17-16(11-14)13(12-19-17)10-15-6-5-9-20(15)4/h7-8,11-12,15,19H,5-6,9-10H2,1-4H3/t15-/m1/s1
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16n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088870
PNG
(CHEMBL171129 | Dimethyl-[2-(5-thiophen-3-yl-1H-ind...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccsc1
Show InChI InChI=1S/C16H18N2S/c1-18(2)7-5-13-10-17-16-4-3-12(9-15(13)16)14-6-8-19-11-14/h3-4,6,8-11,17H,5,7H2,1-2H3
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17n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088861
PNG
(3-(2-Pyrrolidin-1-yl-ethyl)-5-thiophen-2-yl-1H-ind...)
Show SMILES C(Cc1c[nH]c2ccc(cc12)-c1cccs1)N1CCCC1
Show InChI InChI=1S/C18H20N2S/c1-2-9-20(8-1)10-7-15-13-19-17-6-5-14(12-16(15)17)18-4-3-11-21-18/h3-6,11-13,19H,1-2,7-10H2
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19n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088867
PNG
(CHEMBL170192 | Dimethyl-[2-(5-thiophen-2-yl-1H-ind...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C16H18N2S/c1-18(2)8-7-13-11-17-15-6-5-12(10-14(13)15)16-4-3-9-19-16/h3-6,9-11,17H,7-8H2,1-2H3
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23n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50088862
PNG
(5-(5-Chloro-thiophen-2-yl)-3-(2-pyrrolidin-1-yl-et...)
Show SMILES Clc1ccc(s1)-c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C18H19ClN2S/c19-18-6-5-17(22-18)13-3-4-16-15(11-13)14(12-20-16)7-10-21-8-1-2-9-21/h3-6,11-12,20H,1-2,7-10H2
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31n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088863
PNG
(2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine | CHE...)
Show SMILES NCCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C14H14N2S/c15-6-5-11-9-16-13-4-3-10(8-12(11)13)14-2-1-7-17-14/h1-4,7-9,16H,5-6,15H2
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32n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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36n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090520
PNG
(5-Ethyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole | CH...)
Show SMILES CCc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C16H22N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h5-6,11-12,17H,2-4,7-10H2,1H3
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45n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090522
PNG
(5-Ethyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H-...)
Show SMILES CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
Show InChI InChI=1S/C16H22N2/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3/t14-/m1/s1
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47n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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48n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088869
PNG
(3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiop...)
Show SMILES CC1CCC(C)N1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C20H24N2S/c1-14-5-6-15(2)22(14)10-9-17-13-21-19-8-7-16(12-18(17)19)20-4-3-11-23-20/h3-4,7-8,11-15,21H,5-6,9-10H2,1-2H3
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70n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088868
PNG
(3-[2-(2,5-Dihydro-pyrrol-1-yl)-ethyl]-5-thiophen-2...)
Show SMILES C(Cc1c[nH]c2ccc(cc12)-c1cccs1)N1CC=CC1
Show InChI InChI=1S/C18H18N2S/c1-2-9-20(8-1)10-7-15-13-19-17-6-5-14(12-16(15)17)18-4-3-11-21-18/h1-6,11-13,19H,7-10H2
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107n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088865
PNG
(CHEMBL174141 | {(S)-1-[2-(5-Thiophen-2-yl-1H-indol...)
Show SMILES OC[C@@H]1CCCN1CCc1c[nH]c2ccc(cc12)-c1cccs1
Show InChI InChI=1S/C19H22N2OS/c22-13-16-3-1-8-21(16)9-7-15-12-20-18-6-5-14(11-17(15)18)19-4-2-10-23-19/h2,4-6,10-12,16,20,22H,1,3,7-9,13H2/t16-/m0/s1
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113n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090515
PNG
(5-Methyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H...)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(C)cc12
Show InChI InChI=1S/C15H20N2/c1-11-5-6-15-14(8-11)12(10-16-15)9-13-4-3-7-17(13)2/h5-6,8,10,13,16H,3-4,7,9H2,1-2H3/t13-/m1/s1
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118n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088866
PNG
(CHEMBL174355 | Dimethyl-{2-[5-(5-methyl-thiophen-2...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccc(C)s1
Show InChI InChI=1S/C17H20N2S/c1-12-4-7-17(20-12)13-5-6-16-15(10-13)14(11-18-16)8-9-19(2)3/h4-7,10-11,18H,8-9H2,1-3H3
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133n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50049099
PNG
(CHEMBL50492 | [2-(5-Ethyl-1H-indol-3-yl)-ethyl]-di...)
Show SMILES CCc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H20N2/c1-4-11-5-6-14-13(9-11)12(10-15-14)7-8-16(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3
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286n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088860
PNG
(CHEMBL422737 | {2-[5-(5-Chloro-thiophen-2-yl)-1H-i...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-c1ccc(Cl)s1
Show InChI InChI=1S/C16H17ClN2S/c1-19(2)8-7-12-10-18-14-4-3-11(9-13(12)14)15-5-6-16(17)20-15/h3-6,9-10,18H,7-8H2,1-2H3
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303n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090521
PNG
(5-tert-Butyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole...)
Show SMILES CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C18H26N2/c1-18(2,3)15-6-7-17-16(12-15)14(13-19-17)8-11-20-9-4-5-10-20/h6-7,12-13,19H,4-5,8-11H2,1-3H3
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312n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090518
PNG
(5-Isopropyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole ...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C17H24N2/c1-13(2)14-5-6-17-16(11-14)15(12-18-17)7-10-19-8-3-4-9-19/h5-6,11-13,18H,3-4,7-10H2,1-2H3
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472n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088862
PNG
(5-(5-Chloro-thiophen-2-yl)-3-(2-pyrrolidin-1-yl-et...)
Show SMILES Clc1ccc(s1)-c1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C18H19ClN2S/c19-18-6-5-17(22-18)13-3-4-16-15(11-13)14(12-20-16)7-10-21-8-1-2-9-21/h3-6,11-12,20H,1-2,7-10H2
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476n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50088861
PNG
(3-(2-Pyrrolidin-1-yl-ethyl)-5-thiophen-2-yl-1H-ind...)
Show SMILES C(Cc1c[nH]c2ccc(cc12)-c1cccs1)N1CCCC1
Show InChI InChI=1S/C18H20N2S/c1-2-9-20(8-1)10-7-15-13-19-17-6-5-14(12-16(15)17)18-4-3-11-21-18/h3-6,11-13,19H,1-2,7-10H2
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714n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 903-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00133-5
BindingDB Entry DOI: 10.7270/Q24F1PZJ
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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1.03E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of telmisartan-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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1.43E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of cyclosporin A-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50090520
PNG
(5-Ethyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole | CH...)
Show SMILES CCc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C16H22N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h5-6,11-12,17H,2-4,7-10H2,1H3
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1.63E+3n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00322-x
BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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4.55E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of rifampicin-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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8.29E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of (-)-epigallocatechin gallate-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50081711
PNG
(CHEMBL3421639)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1
Show InChI InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3
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n/an/a 0.0430n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
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