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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'fernández' and Initial = 'r'   
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
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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2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431064
PNG
(4-(3,4-Dichlorophenethyl)Morpholine | CHEMBL233878...)
Show SMILES Clc1ccc(CCN2CCOCC2)cc1Cl
Show InChI InChI=1S/C12H15Cl2NO/c13-11-2-1-10(9-12(11)14)3-4-15-5-7-16-8-6-15/h1-2,9H,3-8H2
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6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328467
PNG
(5-(Dimethylamino)-N-(4-methoxy-3-piperazin-1-ylphe...)
Show SMILES COc1ccc(NS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1N1CCNCC1
Show InChI InChI=1S/C23H28N4O3S/c1-26(2)20-8-4-7-19-18(20)6-5-9-23(19)31(28,29)25-17-10-11-22(30-3)21(16-17)27-14-12-24-13-15-27/h4-11,16,24-25H,12-15H2,1-3H3
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8n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431034
PNG
(CHEMBL2338762)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m0/s1
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14n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431037
PNG
(CHEMBL2338759)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCN(Cc4ccccc4)CC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C29H40N2O2/c1-21(2)14-18-32-24-10-11-27-26(19-24)29-25(9-6-17-33-29)28(30-27)23-12-15-31(16-13-23)20-22-7-4-3-5-8-22/h3-5,7-8,10-11,19,21,23,25,28-30H,6,9,12-18,20H2,1-2H3/t25-,28+,29-/m0/s1
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15n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396352
PNG
(CHEMBL2170062)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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17n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431036
PNG
(CHEMBL2338760)
Show SMILES CCCCCc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m0/s1
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19n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328463
PNG
(5-Chloro-N-{[5-(dimethylamino)-1-naphthyl]sulfonyl...)
Show SMILES COc1ccc(cc1N1CCNCC1)N(S(=O)(=O)c1sc2ccc(Cl)cc2c1C)S(=O)(=O)c1cccc2c(cccc12)N(C)C
Show InChI InChI=1S/C32H33ClN4O5S3/c1-21-26-19-22(33)11-14-30(26)43-32(21)45(40,41)37(23-12-13-29(42-4)28(20-23)36-17-15-34-16-18-36)44(38,39)31-10-6-7-24-25(31)8-5-9-27(24)35(2)3/h5-14,19-20,34H,15-18H2,1-4H3
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27n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431031
PNG
(CHEMBL2338343)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCOCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
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30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431036
PNG
(CHEMBL2338760)
Show SMILES CCCCCc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m0/s1
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43n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431034
PNG
(CHEMBL2338762)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m0/s1
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52n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431043
PNG
(CHEMBL2338339)
Show SMILES CCCCCc1ccc2N[C@H](C3CCOCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO2/c1-2-3-4-6-16-8-9-20-19(15-16)22-18(7-5-12-25-22)21(23-20)17-10-13-24-14-11-17/h8-9,15,17-18,21-23H,2-7,10-14H2,1H3/t18-,21+,22-/m0/s1
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67n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431058
PNG
(CHEMBL2338768)
Show SMILES Clc1ccc(Oc2ccc3N[C@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)cc1Cl
Show InChI InChI=1S/C24H27Cl2NO2/c25-20-10-8-17(14-21(20)26)29-16-9-11-22-19(13-16)24-18(7-4-12-28-24)23(27-22)15-5-2-1-3-6-15/h8-11,13-15,18,23-24,27H,1-7,12H2/t18-,23+,24-/m0/s1
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79n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431031
PNG
(CHEMBL2338343)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCOCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
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84n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328473
PNG
(CHEMBL1256172 | N-{6-[4-(5-{[(5-Chloro-3-methyl-1-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(CCCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1
Show InChI InChI=1S/C36H49ClN6O5S3/c1-24-27-21-25(37)11-14-31(27)50-35(24)51(46,47)41-26-12-13-30(48-2)29(22-26)43-19-17-42(18-20-43)16-8-4-3-7-15-38-33(44)10-6-5-9-32-34-28(23-49-32)39-36(45)40-34/h11-14,21-22,28,32,34,41H,3-10,15-20,23H2,1-2H3,(H,38,44)(H2,39,40,45)/t28-,32?,34-/m0/s1
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90n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431045
PNG
(CHEMBL2338337)
Show SMILES CC(C)CCOc1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)C1CCCCC1
Show InChI InChI=1S/C22H33NO2/c1-15(2)10-12-24-17-8-9-20-19(14-17)22-18(11-13-25-22)21(23-20)16-6-4-3-5-7-16/h8-9,14-16,18,21-23H,3-7,10-13H2,1-2H3/t18-,21+,22-/m0/s1
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108n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431040
PNG
(CHEMBL2338342)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO2/c1-15(2)11-13-24-17-9-10-20-19(14-17)22-18(8-5-12-25-22)21(23-20)16-6-3-4-7-16/h9-10,14-16,18,21-23H,3-8,11-13H2,1-2H3/t18-,21+,22-/m0/s1
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124n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328468
PNG
(5-(Dimethylamino)-N-(5-(dimethylamino)naphthalen-1...)
Show SMILES COc1ccc(cc1N1CCNCC1)N(S(=O)(=O)c1cccc2c(cccc12)N(C)C)S(=O)(=O)c1cccc2c(cccc12)N(C)C
Show InChI InChI=1S/C35H39N5O5S2/c1-37(2)30-14-6-12-28-26(30)10-8-16-34(28)46(41,42)40(25-18-19-33(45-5)32(24-25)39-22-20-36-21-23-39)47(43,44)35-17-9-11-27-29(35)13-7-15-31(27)38(3)4/h6-19,24,36H,20-23H2,1-5H3
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135n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328460
PNG
(5-Chloro-N-[3-(4-{[5-(dimethylamino)-1-naphthyl]su...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(CC1)S(=O)(=O)c1cccc2c(cccc12)N(C)C
Show InChI InChI=1S/C32H33ClN4O5S3/c1-21-26-19-22(33)11-14-30(26)43-32(21)44(38,39)34-23-12-13-29(42-4)28(20-23)36-15-17-37(18-16-36)45(40,41)31-10-6-7-24-25(31)8-5-9-27(24)35(2)3/h5-14,19-20,34H,15-18H2,1-4H3
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165n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328469
PNG
(5-(Dimethylamino)-N-(3-{4-[4-({[5-(dimethylamino)-...)
Show SMILES COc1ccc(NS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1
Show InChI InChI=1S/C39H48N6O5S2/c1-42(2)34-16-8-14-32-30(34)12-10-18-38(32)51(46,47)40-22-6-7-23-44-24-26-45(27-25-44)36-28-29(20-21-37(36)50-5)41-52(48,49)39-19-11-13-31-33(39)15-9-17-35(31)43(3)4/h8-21,28,40-41H,6-7,22-27H2,1-5H3
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175n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431054
PNG
(CHEMBL2338772)
Show SMILES CCCCOc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO2/c1-2-3-13-24-17-11-12-20-19(15-17)22-18(10-7-14-25-22)21(23-20)16-8-5-4-6-9-16/h11-12,15-16,18,21-23H,2-10,13-14H2,1H3/t18-,21+,22-/m0/s1
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178n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328471
PNG
(5-(Dimethylamino)-N-(8-{4-[5-({[5-(dimethylamino)-...)
Show SMILES COc1ccc(NS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1N1CCN(CCCCCCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1
Show InChI InChI=1S/C43H56N6O5S2/c1-46(2)38-20-12-18-36-34(38)16-14-22-42(36)55(50,51)44-26-10-8-6-7-9-11-27-48-28-30-49(31-29-48)40-32-33(24-25-41(40)54-5)45-56(52,53)43-23-15-17-35-37(43)19-13-21-39(35)47(3)4/h12-25,32,44-45H,6-11,26-31H2,1-5H3
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194n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431063
PNG
(CHEMBL2338781)
Show SMILES Clc1ccc(Oc2ccc3N[C@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)cc1
Show InChI InChI=1S/C24H28ClNO2/c25-17-8-10-18(11-9-17)28-19-12-13-22-21(15-19)24-20(7-4-14-27-24)23(26-22)16-5-2-1-3-6-16/h8-13,15-16,20,23-24,26H,1-7,14H2/t20-,23+,24-/m0/s1
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194n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328465
PNG
(5-Chloro-N-[8-({[5-(dimethylamino)-1-naphthyl]sulf...)
Show SMILES COc1ccc(cc1N1CCNCC1)N(CCCCCCCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
Show InChI InChI=1S/C40H50ClN5O5S3/c1-29-34-27-30(41)17-20-38(34)52-40(29)54(49,50)46(31-18-19-37(51-4)36(28-31)45-25-22-42-23-26-45)24-10-8-6-5-7-9-21-43-53(47,48)39-16-12-13-32-33(39)14-11-15-35(32)44(2)3/h11-20,27-28,42-43H,5-10,21-26H2,1-4H3
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215n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431047
PNG
(CHEMBL2338779)
Show SMILES CCCCCc1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)C1CCCCC1
Show InChI InChI=1S/C22H33NO/c1-2-3-5-8-16-11-12-20-19(15-16)22-18(13-14-24-22)21(23-20)17-9-6-4-7-10-17/h11-12,15,17-18,21-23H,2-10,13-14H2,1H3/t18-,21+,22-/m0/s1
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245n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328461
PNG
(5-Chloro-N-(3-{4-[6-({[5-(dimethylamino)-1-naphthy...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(CCCCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1
Show InChI InChI=1S/C38H46ClN5O5S3/c1-27-32-25-28(39)15-18-36(32)50-38(27)52(47,48)41-29-16-17-35(49-4)34(26-29)44-23-21-43(22-24-44)20-8-6-5-7-19-40-51(45,46)37-14-10-11-30-31(37)12-9-13-33(30)42(2)3/h9-18,25-26,40-41H,5-8,19-24H2,1-4H3
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266n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431048
PNG
(CHEMBL2338778)
Show SMILES Clc1ccc(Oc2ccc3N[C@@H]([C@@H]4CCO[C@@H]4c3c2)C2CCCCC2)cc1
Show InChI InChI=1S/C23H26ClNO2/c24-16-6-8-17(9-7-16)27-18-10-11-21-20(14-18)23-19(12-13-26-23)22(25-21)15-4-2-1-3-5-15/h6-11,14-15,19,22-23,25H,1-5,12-13H2/t19-,22+,23-/m0/s1
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302n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431038
PNG
(CHEMBL2338345)
Show SMILES CCN1CCC(CC1)[C@H]1Nc2ccc(OCCC(C)C)cc2[C@H]2OCCC[C@@H]12
Show InChI InChI=1S/C24H38N2O2/c1-4-26-12-9-18(10-13-26)23-20-6-5-14-28-24(20)21-16-19(7-8-22(21)25-23)27-15-11-17(2)3/h7-8,16-18,20,23-25H,4-6,9-15H2,1-3H3/t20-,23+,24-/m0/s1
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317n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431061
PNG
(CHEMBL2338765)
Show SMILES Clc1cccc(Oc2ccc3N[C@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)c1
Show InChI InChI=1S/C24H28ClNO2/c25-17-8-4-9-18(14-17)28-19-11-12-22-21(15-19)24-20(10-5-13-27-24)23(26-22)16-6-2-1-3-7-16/h4,8-9,11-12,14-16,20,23-24,26H,1-3,5-7,10,13H2/t20-,23+,24-/m0/s1
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377n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50135844
PNG
((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](CC[C@]4(C)C3CC[C@]12C)SC[C@@H]1CCN2CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)NC2=[NH+]1
Show InChI InChI=1S/C80H116N10O10S2/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H2,81,91)(H,82,93)(H,83,92)(H,84,85)(H,86,95)(H,87,97)(H,88,96)(H,89,94)/p+1/t52-,53+,54-,59+,60+,61-,62?,63-,64?,65?,66+,67+,68+,72+,79+,80-/m1/s1
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400n/an/an/an/an/an/an/an/a



Universidad Aut£noma de Madrid

Curated by ChEMBL


Assay Description
Competitive inhibition against HIV-1 Protease


J Med Chem 46: 5196-207 (2003)


Article DOI: 10.1021/jm030871u
BindingDB Entry DOI: 10.7270/Q2C53MKZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431044
PNG
(CHEMBL2338338)
Show SMILES CCCCCc1ccc2N[C@H](C(CC)CC)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H35NO/c1-4-7-8-10-16-12-13-20-19(15-16)22-18(11-9-14-24-22)21(23-20)17(5-2)6-3/h12-13,15,17-18,21-23H,4-11,14H2,1-3H3/t18-,21+,22-/m0/s1
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410n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328462
PNG
(5-Chloro-N-(3-{4-[8-({[5-(dimethylamino)-1-naphthy...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(CCCCCCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1
Show InChI InChI=1S/C40H50ClN5O5S3/c1-29-34-27-30(41)17-20-38(34)52-40(29)54(49,50)43-31-18-19-37(51-4)36(28-31)46-25-23-45(24-26-46)22-10-8-6-5-7-9-21-42-53(47,48)39-16-12-13-32-33(39)14-11-15-35(32)44(2)3/h11-20,27-28,42-43H,5-10,21-26H2,1-4H3
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447n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328472
PNG
(4-{5-[4-(Dimethylamino)phenyl]-1,3-oxazol-2-yl}-N-...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(cc2)-c2ncc(o2)-c2ccc(cc2)N(C)C)cc1N1CCNCC1
Show InChI InChI=1S/C28H31N5O4S/c1-32(2)23-9-4-20(5-10-23)27-19-30-28(37-27)21-6-11-24(12-7-21)38(34,35)31-22-8-13-26(36-3)25(18-22)33-16-14-29-15-17-33/h4-13,18-19,29,31H,14-17H2,1-3H3
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523n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431039
PNG
(CHEMBL2338344)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCNCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H34N2O2/c1-15(2)9-13-25-17-5-6-20-19(14-17)22-18(4-3-12-26-22)21(24-20)16-7-10-23-11-8-16/h5-6,14-16,18,21-24H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
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536n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328470
PNG
(5-(Dimethylamino)-N-(3-{4-[6-({[5-(dimethylamino)-...)
Show SMILES COc1ccc(NS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1N1CCN(CCCCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1
Show InChI InChI=1S/C41H52N6O5S2/c1-44(2)36-18-10-16-34-32(36)14-12-20-40(34)53(48,49)42-24-8-6-7-9-25-46-26-28-47(29-27-46)38-30-31(22-23-39(38)52-5)43-54(50,51)41-21-13-15-33-35(41)17-11-19-37(33)45(3)4/h10-23,30,42-43H,6-9,24-29H2,1-5H3
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554n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328466
PNG
(5-Chloro-N-(4-{[8-({[5-(dimethylamino)-1-naphthyl]...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCCCOc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C39H48ClN5O5S3/c1-28-33-26-29(40)16-19-37(33)51-39(28)53(48,49)43-30-17-18-36(35(27-30)45-23-21-41-22-24-45)50-25-9-7-5-4-6-8-20-42-52(46,47)38-15-11-12-31-32(38)13-10-14-34(31)44(2)3/h10-19,26-27,41-43H,4-9,20-25H2,1-3H3
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741n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328464
PNG
(5-Chloro-N-[4-({[5-(dimethylamino)-1-naphthyl]sulf...)
Show SMILES COc1ccc(cc1N1CCNCC1)N(CCCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
Show InChI InChI=1S/C36H42ClN5O5S3/c1-25-30-23-26(37)13-16-34(30)48-36(25)50(45,46)42(27-14-15-33(47-4)32(24-27)41-21-18-38-19-22-41)20-6-5-17-39-49(43,44)35-12-8-9-28-29(35)10-7-11-31(28)40(2)3/h7-16,23-24,38-39H,5-6,17-22H2,1-4H3
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747n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 53: 7095-106 (2010)


Article DOI: 10.1021/jm1007177
BindingDB Entry DOI: 10.7270/Q2445MQ0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431062
PNG
(CHEMBL2338782)
Show SMILES Clc1ccc(Oc2ccc3N[C@@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)cc1
Show InChI InChI=1S/C24H28ClNO2/c25-17-8-10-18(11-9-17)28-19-12-13-22-21(15-19)24-20(7-4-14-27-24)23(26-22)16-5-2-1-3-6-16/h8-13,15-16,20,23-24,26H,1-7,14H2/t20-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431060
PNG
(CHEMBL2338766)
Show SMILES Clc1cccc(Oc2ccc3N[C@@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)c1
Show InChI InChI=1S/C24H28ClNO2/c25-17-8-4-9-18(14-17)28-19-11-12-22-21(15-19)24-20(10-5-13-27-24)23(26-22)16-6-2-1-3-7-16/h4,8-9,11-12,14-16,20,23-24,26H,1-3,5-7,10,13H2/t20-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431059
PNG
(CHEMBL2338767)
Show SMILES Clc1ccccc1Oc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C24H28ClNO2/c25-20-10-4-5-11-22(20)28-17-12-13-21-19(15-17)24-18(9-6-14-27-24)23(26-21)16-7-2-1-3-8-16/h4-5,10-13,15-16,18,23-24,26H,1-3,6-9,14H2/t18-,23+,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431057
PNG
(CHEMBL2338769)
Show SMILES C1CCC(CC1)[C@H]1Nc2ccc(Oc3ccccc3)cc2[C@H]2OCCC[C@@H]12
Show InChI InChI=1S/C24H29NO2/c1-3-8-17(9-4-1)23-20-12-7-15-26-24(20)21-16-19(13-14-22(21)25-23)27-18-10-5-2-6-11-18/h2,5-6,10-11,13-14,16-17,20,23-25H,1,3-4,7-9,12,15H2/t20-,23+,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431056
PNG
(CHEMBL2338770)
Show SMILES C1CCC(CC1)[C@H]1Nc2ccccc2[C@H]2OCCC[C@@H]12
Show InChI InChI=1S/C18H25NO/c1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h4-5,9,11,13,15,17-19H,1-3,6-8,10,12H2/t15-,17+,18+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431055
PNG
(CHEMBL2338771)
Show SMILES CCCCc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C22H33NO/c1-2-3-8-16-12-13-20-19(15-16)22-18(11-7-14-24-22)21(23-20)17-9-5-4-6-10-17/h12-13,15,17-18,21-23H,2-11,14H2,1H3/t18-,21+,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431053
PNG
(CHEMBL2338773)
Show SMILES Fc1ccc(COc2ccc3N[C@H](C4CCCCC4)[C@@H]4CCCO[C@@H]4c3c2)cc1
Show InChI InChI=1S/C25H30FNO2/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18/h8-13,15,18,21,24-25,27H,1-7,14,16H2/t21-,24+,25-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431052
PNG
(CHEMBL2338774)
Show SMILES C1CCC(CC1)[C@H]1Nc2ccc(cc2[C@H]2OCCC[C@@H]12)C1CCCCC1
Show InChI InChI=1S/C24H35NO/c1-3-8-17(9-4-1)19-13-14-22-21(16-19)24-20(12-7-15-26-24)23(25-22)18-10-5-2-6-11-18/h13-14,16-18,20,23-25H,1-12,15H2/t20-,23+,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431051
PNG
(CHEMBL2338775)
Show SMILES C1CCC(CC1)[C@H]1Nc2ccc(cc2[C@H]2OCCC[C@@H]12)-c1ccccc1
Show InChI InChI=1S/C24H29NO/c1-3-8-17(9-4-1)19-13-14-22-21(16-19)24-20(12-7-15-26-24)23(25-22)18-10-5-2-6-11-18/h1,3-4,8-9,13-14,16,18,20,23-25H,2,5-7,10-12,15H2/t20-,23+,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431050
PNG
(CHEMBL2338776)
Show SMILES CCCNS(=O)(=O)c1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C21H32N2O3S/c1-2-12-22-27(24,25)16-10-11-19-18(14-16)21-17(9-6-13-26-21)20(23-19)15-7-4-3-5-8-15/h10-11,14-15,17,20-23H,2-9,12-13H2,1H3/t17-,20+,21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431049
PNG
(CHEMBL2338777)
Show SMILES O=C(Nc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1)c1ccccc1
Show InChI InChI=1S/C25H30N2O2/c28-25(18-10-5-2-6-11-18)26-19-13-14-22-21(16-19)24-20(12-7-15-29-24)23(27-22)17-8-3-1-4-9-17/h2,5-6,10-11,13-14,16-17,20,23-24,27H,1,3-4,7-9,12,15H2,(H,26,28)/t20-,23+,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431046
PNG
(CHEMBL2338336)
Show SMILES CCCCOc1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)C1CCCCC1
Show InChI InChI=1S/C21H31NO2/c1-2-3-12-23-16-9-10-19-18(14-16)21-17(11-13-24-21)20(22-19)15-7-5-4-6-8-15/h9-10,14-15,17,20-22H,2-8,11-13H2,1H3/t17-,20+,21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431042
PNG
(CHEMBL2338340)
Show SMILES CCCCOc1ccc2N[C@H](C3CC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C19H27NO2/c1-2-3-10-21-14-8-9-17-16(12-14)19-15(5-4-11-22-19)18(20-17)13-6-7-13/h8-9,12-13,15,18-20H,2-7,10-11H2,1H3/t15-,18+,19-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
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