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Compile Data Set for Download or QSAR

Found 968 hits with Last Name = 'rakhit' and Initial = 's'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386386
PNG
(CHEMBL2046871)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC2CCCN2C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H28N4O3/c1-3-30-20-9-6-17(7-10-20)15-23-24-21-16-19(27(28)29)8-11-22(21)26(23)14-12-18-5-4-13-25(18)2/h6-11,16,18H,3-5,12-15H2,1-2H3
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0.430n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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2n/an/an/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 3488-501 (2012)


Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386382
PNG
(CHEMBL2046872)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-14-11-21(29-27(28)25-8-7-17-34-25)19-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)
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5.41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386379
PNG
(CHEMBL2048416)
Show SMILES CCOc1ccc(Cc2nc3cc(NC(N)=N[N+]([O-])=O)ccc3n2CCN(CC)CC)cc1
Show InChI InChI=1S/C23H31N7O3/c1-4-28(5-2)13-14-29-21-12-9-18(25-23(24)27-30(31)32)16-20(21)26-22(29)15-17-7-10-19(11-8-17)33-6-3/h7-12,16H,4-6,13-15H2,1-3H3,(H3,24,25,27)
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7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386380
PNG
(CHEMBL2048417)
Show SMILES CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)
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7.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386388
PNG
(CHEMBL2046877)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C(N)c2ccsc2)cc1
Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)14-15-32-25-12-9-22(29-27(28)21-13-16-34-19-21)18-24(25)30-26(32)17-20-7-10-23(11-8-20)33-6-3/h7-13,16,18-19H,4-6,14-15,17H2,1-3H3,(H2,28,29)
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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 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 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))
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386385
PNG
(CHEMBL2046876)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C(N)c2ccco2)cc1
Show InChI InChI=1S/C27H33N5O2/c1-4-31(5-2)15-16-32-24-14-11-21(29-27(28)25-8-7-17-34-25)19-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386377
PNG
(CHEMBL2046878)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C(N)c2ccoc2)cc1
Show InChI InChI=1S/C27H33N5O2/c1-4-31(5-2)14-15-32-25-12-9-22(29-27(28)21-13-16-33-19-21)18-24(25)30-26(32)17-20-7-10-23(11-8-20)34-6-3/h7-13,16,18-19H,4-6,14-15,17H2,1-3H3,(H2,28,29)
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386378
PNG
(CHEMBL2048415)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C(C)N)cc1
Show InChI InChI=1S/C24H33N5O/c1-5-28(6-2)14-15-29-23-13-10-20(26-18(4)25)17-22(23)27-24(29)16-19-8-11-21(12-9-19)30-7-3/h8-13,17H,5-7,14-16H2,1-4H3,(H2,25,26)
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48n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386383
PNG
(CHEMBL2046873)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(C)C)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C25H29N5OS/c1-4-31-20-10-7-18(8-11-20)16-24-28-21-17-19(27-25(26)23-6-5-15-32-23)9-12-22(21)30(24)14-13-29(2)3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H2,26,27)
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50386381
PNG
(Nucynta | TAPENTADOL HYDROCHLORIDE | Tapentadol)
Show SMILES CC[C@H]([C@@H](C)CN(C)C)c1cccc(O)c1
Show InChI InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
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160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting


ACS Med Chem Lett 3: 227-231 (2012)


Article DOI: 10.1021/ml200268w
BindingDB Entry DOI: 10.7270/Q2TX3GF4
More data for this
Ligand-Target Pair
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