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Compile Data Set for Download or QSAR

Found 297 hits with Last Name = 'jørgensen' and Initial = 'm'   
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
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426619
PNG
(CHEMBL2326175)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ncn(C)n1
Show InChI InChI=1S/C23H24FN5/c1-27-11-9-16(10-12-27)21-14-29(19-6-4-18(24)5-7-19)22-8-3-17(13-20(21)22)23-25-15-28(2)26-23/h3-8,13-16H,9-12H2,1-2H3
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0.160n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50122815
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H29FN8O/c1-32-30-25(29-31-32)19-2-7-24-22(16-19)23(17-35(24)21-5-3-20(27)4-6-21)18-8-11-33(12-9-18)14-15-34-13-10-28-26(34)36/h2-7,16-18H,8-15H2,1H3,(H,28,36)
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0.230n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426621
PNG
(CHEMBL2325935)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1nnn(C)n1
Show InChI InChI=1S/C22H23FN6/c1-27-11-9-15(10-12-27)20-14-29(18-6-4-17(23)5-7-18)21-8-3-16(13-19(20)21)22-24-26-28(2)25-22/h3-8,13-15H,9-12H2,1-2H3
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0.280n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426630
PNG
(CHEMBL2325926)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ccnn1C
Show InChI InChI=1S/C24H25FN4/c1-27-13-10-17(11-14-27)22-16-29(20-6-4-19(25)5-7-20)24-8-3-18(15-21(22)24)23-9-12-26-28(23)2/h3-9,12,15-17H,10-11,13-14H2,1-2H3
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0.320n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
ADRA1B


(C.H.O.)
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.330n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.370n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.450n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50328477
PNG
(1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl...)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H23FN4/c1-28-10-8-17(9-11-28)23-15-29(21-5-3-20(25)4-6-21)24-7-2-18(12-22(23)24)19-13-26-16-27-14-19/h2-7,12-17H,8-11H2,1H3
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0.520n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426620
PNG
(CHEMBL2326176)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ccn(C)n1
Show InChI InChI=1S/C24H25FN4/c1-27-12-9-17(10-13-27)22-16-29(20-6-4-19(25)5-7-20)24-8-3-18(15-21(22)24)23-11-14-28(2)26-23/h3-8,11,14-17H,9-10,12-13H2,1-2H3
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0.540n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.660n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
ADRA1B


(C.H.O.)
BDBM50122815
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H29FN8O/c1-32-30-25(29-31-32)19-2-7-24-22(16-19)23(17-35(24)21-5-3-20(27)4-6-21)18-8-11-33(12-9-18)14-15-34-13-10-28-26(34)36/h2-7,16-18H,8-15H2,1H3,(H,28,36)
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1.10n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
ADRA1B


(C.H.O.)
BDBM50328477
PNG
(1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl...)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H23FN4/c1-28-10-8-17(9-11-28)23-15-29(21-5-3-20(25)4-6-21)24-7-2-18(12-22(23)24)19-13-26-16-27-14-19/h2-7,12-17H,8-11H2,1H3
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1.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50122815
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H29FN8O/c1-32-30-25(29-31-32)19-2-7-24-22(16-19)23(17-35(24)21-5-3-20(27)4-6-21)18-8-11-33(12-9-18)14-15-34-13-10-28-26(34)36/h2-7,16-18H,8-15H2,1H3,(H,28,36)
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2n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426624
PNG
(CHEMBL2325932)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cccnc1
Show InChI InChI=1S/C25H24FN3/c1-28-13-10-18(11-14-28)24-17-29(22-7-5-21(26)6-8-22)25-9-4-19(15-23(24)25)20-3-2-12-27-16-20/h2-9,12,15-18H,10-11,13-14H2,1H3
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2.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50328477
PNG
(1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl...)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H23FN4/c1-28-10-8-17(9-11-28)23-15-29(21-5-3-20(25)4-6-21)24-7-2-18(12-22(23)24)19-13-26-16-27-14-19/h2-7,12-17H,8-11H2,1H3
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2.5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426628
PNG
(CHEMBL2325928)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C24H25FN4/c1-27-11-9-17(10-12-27)23-16-29(21-6-4-20(25)5-7-21)24-8-3-18(13-22(23)24)19-14-26-28(2)15-19/h3-8,13-17H,9-12H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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2.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50122807
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-[1,2,3...)
Show SMILES Cn1cc(nn1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN7O/c1-32-18-25(30-31-32)20-2-7-26-23(16-20)24(17-35(26)22-5-3-21(28)4-6-22)19-8-11-33(12-9-19)14-15-34-13-10-29-27(34)36/h2-7,16-19H,8-15H2,1H3,(H,29,36)
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3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
ADRA1B


(C.H.O.)
BDBM50122807
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-[1,2,3...)
Show SMILES Cn1cc(nn1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN7O/c1-32-18-25(30-31-32)20-2-7-26-23(16-20)24(17-35(26)22-5-3-21(28)4-6-22)19-8-11-33(12-9-19)14-15-34-13-10-29-27(34)36/h2-7,16-19H,8-15H2,1H3,(H,29,36)
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6n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
ADRA1B


(C.H.O.)
BDBM50426619
PNG
(CHEMBL2326175)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ncn(C)n1
Show InChI InChI=1S/C23H24FN5/c1-27-11-9-16(10-12-27)21-14-29(19-6-4-18(24)5-7-19)22-8-3-17(13-20(21)22)23-25-15-28(2)26-23/h3-8,13-16H,9-12H2,1-2H3
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6.40n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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7.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50122807
PNG
(1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-[1,2,3...)
Show SMILES Cn1cc(nn1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN7O/c1-32-18-25(30-31-32)20-2-7-26-23(16-20)24(17-35(26)22-5-3-21(28)4-6-22)19-8-11-33(12-9-19)14-15-34-13-10-29-27(34)36/h2-7,16-19H,8-15H2,1H3,(H,29,36)
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8.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426626
PNG
(CHEMBL2325930)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ccncc1
Show InChI InChI=1S/C25H24FN3/c1-28-14-10-19(11-15-28)24-17-29(22-5-3-21(26)4-6-22)25-7-2-20(16-23(24)25)18-8-12-27-13-9-18/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3
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10n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400901
PNG
(CHEMBL2204361)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2OS/c1-21-13-6-7-16(14(18)12-13)22-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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12n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50328477
PNG
(1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl...)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H23FN4/c1-28-10-8-17(9-11-28)23-15-29(21-5-3-20(25)4-6-21)24-7-2-18(12-22(23)24)19-13-26-16-27-14-19/h2-7,12-17H,8-11H2,1H3
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13n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]CT from human 5-HT1B receptor expressed in human HeLa cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50400895
PNG
(CHEMBL2205051)
Show SMILES Cc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-6-2-4-8-16(14)20-17-9-5-3-7-15(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50426619
PNG
(CHEMBL2326175)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ncn(C)n1
Show InChI InChI=1S/C23H24FN5/c1-27-11-9-16(10-12-27)21-14-29(19-6-4-18(24)5-7-19)22-8-3-17(13-20(21)22)23-25-15-28(2)26-23/h3-8,13-16H,9-12H2,1-2H3
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15n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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15n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50426630
PNG
(CHEMBL2325926)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ccnn1C
Show InChI InChI=1S/C24H25FN4/c1-27-13-10-17(11-14-27)22-16-29(20-6-4-19(25)5-7-20)24-8-3-18(15-21(22)24)23-9-12-26-28(23)2/h3-9,12,15-17H,10-11,13-14H2,1-2H3
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15n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50328477
PNG
(1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl...)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H23FN4/c1-28-10-8-17(9-11-28)23-15-29(21-5-3-20(25)4-6-21)24-7-2-18(12-22(23)24)19-13-26-16-27-14-19/h2-7,12-17H,8-11H2,1H3
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16n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400900
PNG
(CHEMBL2204362)
Show SMILES COc1cc(C)ccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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17n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426622
PNG
(CHEMBL2325934)
Show SMILES CN1CCC(CC1)c1cn(-c2ccncc2)c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C23H23N5/c1-27-10-6-17(7-11-27)22-15-28(20-4-8-24-9-5-20)23-3-2-18(12-21(22)23)19-13-25-16-26-14-19/h2-5,8-9,12-17H,6-7,10-11H2,1H3
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426629
PNG
(CHEMBL2325927)
Show SMILES CN1CCC(CC1)c1cn(-c2ccncc2)c2ccc(cc12)-c1ccnn1C
Show InChI InChI=1S/C23H25N5/c1-26-13-8-17(9-14-26)21-16-28(19-5-10-24-11-6-19)23-4-3-18(15-20(21)23)22-7-12-25-27(22)2/h3-7,10-12,15-17H,8-9,13-14H2,1-2H3
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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21n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426623
PNG
(CHEMBL2325933)
Show SMILES CN1CCC(CC1)c1cn(-c2ccncc2)c2ccc(cc12)-c1cccnc1
Show InChI InChI=1S/C24H24N4/c1-27-13-8-18(9-14-27)23-17-28(21-6-11-25-12-7-21)24-5-4-19(15-22(23)24)20-3-2-10-26-16-20/h2-7,10-12,15-18H,8-9,13-14H2,1H3
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22n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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23n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50426625
PNG
(CHEMBL2325931)
Show SMILES CN1CCC(CC1)c1cn(-c2ccncc2)c2ccc(cc12)-c1ccncc1
Show InChI InChI=1S/C24H24N4/c1-27-14-8-19(9-15-27)23-17-28(21-6-12-26-13-7-21)24-3-2-20(16-22(23)24)18-4-10-25-11-5-18/h2-7,10-13,16-17,19H,8-9,14-15H2,1H3
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24n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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26n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50426626
PNG
(CHEMBL2325930)
Show SMILES CN1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(cc12)-c1ccncc1
Show InChI InChI=1S/C25H24FN3/c1-28-14-10-19(11-15-28)24-17-29(22-5-3-21(26)4-6-22)25-7-2-20(16-23(24)25)18-8-12-27-13-9-18/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3
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27n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 196-204 (2012)


Article DOI: 10.1016/j.bmc.2012.10.049
BindingDB Entry DOI: 10.7270/Q2K938VN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400906
PNG
(CHEMBL2205034)
Show SMILES Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-4-3-6-17(19)21-12-5-10-20-11-13-21/h3-4,6-9,14,20H,5,10-13H2,1-2H3
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27n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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29n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50400884
PNG
(CHEMBL2205041)
Show SMILES C1CN(CCN1)c1ccccc1Sc1ccccc1
Show InChI InChI=1S/C16H18N2S/c1-2-6-14(7-3-1)19-16-9-5-4-8-15(16)18-12-10-17-11-13-18/h1-9,17H,10-13H2
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30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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31n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400895
PNG
(CHEMBL2205051)
Show SMILES Cc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-6-2-4-8-16(14)20-17-9-5-3-7-15(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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32n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400904
PNG
(CHEMBL2204358)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1
Show InChI InChI=1S/C18H22N2O2S/c1-21-14-7-8-18(16(13-14)22-2)23-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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32n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity at human 5HT1B receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
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