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PubMed code 23981939

Compile data set for download or QSAR
Found 32 hits of Enzyme Inhibition Constant Data   
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
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440989
PNG
(CHEMBL2429890)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)c1ccc2OCOc2c1 |r,THB:3:10:8:12.6,2:12:10.11:8,4:11:8:12.6,5:6:10.11:8|
Show InChI InChI=1S/C19H21NO2/c1-2-13-14(22-7-21-13)3-8(1)6-20-19-16-10-5-11-15-9(10)4-12(16)17(15)18(11)19/h1-3,9-12,15-20H,4-7H2/t9?,10?,11?,12?,15?,16?,17?,18?,19-/m0/s1
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1.16E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440992
PNG
(CHEMBL2432046)
Show SMILES COc1ccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)cc1OC |r,THB:9:16:14:18.12,8:18:16.17:14,10:17:14:18.12,11:12:16.17:14|
Show InChI InChI=1S/C20H25NO2/c1-22-14-4-3-9(5-15(14)23-2)8-21-20-17-11-7-12-16-10(11)6-13(17)18(16)19(12)20/h3-5,10-13,16-21H,6-8H2,1-2H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1
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1.36E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440992
PNG
(CHEMBL2432046)
Show SMILES COc1ccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)cc1OC |r,THB:9:16:14:18.12,8:18:16.17:14,10:17:14:18.12,11:12:16.17:14|
Show InChI InChI=1S/C20H25NO2/c1-22-14-4-3-9(5-15(14)23-2)8-21-20-17-11-7-12-16-10(11)6-13(17)18(16)19(12)20/h3-5,10-13,16-21H,6-8H2,1-2H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1
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1.48E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440990
PNG
(CHEMBL2432051)
Show SMILES COc1cc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)cc(OC)c1OC |r,THB:8:15:13:17.11,7:17:15.16:13,9:16:13:17.11,10:11:15.16:13|
Show InChI InChI=1S/C21H27NO3/c1-23-14-4-9(5-15(24-2)21(14)25-3)8-22-20-17-11-7-12-16-10(11)6-13(17)18(16)19(12)20/h4-5,10-13,16-20,22H,6-8H2,1-3H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1
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1.73E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440996
PNG
(CHEMBL2432056)
Show SMILES COc1ccc(CN(C)[C@@H]2C3C4CC5C6CC(C3C46)C25)cc1OC |r,THB:10:17:15:19.13,9:19:17.18:15,11:18:15:19.13,12:13:17.18:15|
Show InChI InChI=1S/C21H27NO2/c1-22(9-10-4-5-15(23-2)16(6-10)24-3)21-18-12-8-13-17-11(12)7-14(18)19(17)20(13)21/h4-6,11-14,17-21H,7-9H2,1-3H3/t11?,12?,13?,14?,17?,18?,19?,20?,21-/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50334457
PNG
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)
Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14|
Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
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2.15E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50334455
PNG
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)
Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15|
Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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2.38E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50401366
PNG
(CHEMBL2205831)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CC1CCCCC1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C18H25NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h8-17,20H,1-7H2
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2.83E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440995
PNG
(CHEMBL2432058)
Show SMILES CN(CCc1ccccc1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:20.14,10:20:18.19:16,12:19:16:20.14,13:14:18.19:16|
Show InChI InChI=1S/C20H25N/c1-21(8-7-11-5-3-2-4-6-11)20-17-13-10-14-16-12(13)9-15(17)18(16)19(14)20/h2-6,12-20H,7-10H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1
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3.04E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440993
PNG
(CHEMBL2432045)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)c1ccccc1 |r,THB:3:10:8:12.6,2:12:10.11:8,4:11:8:12.6,5:6:10.11:8|
Show InChI InChI=1S/C18H21N/c1-2-4-9(5-3-1)8-19-18-15-11-7-12-14-10(11)6-13(15)16(14)17(12)18/h1-5,10-19H,6-8H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
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3.47E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50401363
PNG
(CHEMBL2205827)
Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15|
Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3
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3.58E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440991
PNG
(CHEMBL2432048)
Show SMILES C(Cc1ccccc1)N[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:10:17:15:19.13,9:19:17.18:15,11:18:15:19.13,12:13:17.18:15|
Show InChI InChI=1S/C19H23N/c1-2-4-10(5-3-1)6-7-20-19-16-12-9-13-15-11(12)8-14(16)17(15)18(13)19/h1-5,11-20H,6-9H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440989
PNG
(CHEMBL2429890)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)c1ccc2OCOc2c1 |r,THB:3:10:8:12.6,2:12:10.11:8,4:11:8:12.6,5:6:10.11:8|
Show InChI InChI=1S/C19H21NO2/c1-2-13-14(22-7-21-13)3-8(1)6-20-19-16-10-5-11-15-9(10)4-12(16)17(15)18(11)19/h1-3,9-12,15-20H,4-7H2/t9?,10?,11?,12?,15?,16?,17?,18?,19-/m0/s1
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4.18E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50334455
PNG
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)
Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15|
Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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4.42E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50334456
PNG
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)
Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17|
Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1
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4.45E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440988
PNG
(CHEMBL2432039)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)C12C3C4C5C3C1C5C24 |r,wD:2.1,THB:4:11:8:12.6,5:6:10.11:8,3:10:8:12.6,2:12:10.11:8,(10.9,-13.99,;9.58,-14.73,;8.29,-13.96,;6.29,-14.03,;6.86,-12.77,;8.75,-12.79,;8.76,-11.28,;7.43,-10.5,;7.16,-9.13,;7.03,-11.8,;5.75,-12.37,;6.36,-11.25,;8.28,-12.33,;12.2,-14.76,;12.68,-15.28,;12.43,-17.17,;14.33,-17.29,;14.59,-15.38,;14.08,-14.88,;13.83,-16.78,;11.94,-16.66,)|
Show InChI InChI=1S/C20H23N/c1-4-5-2-6-8(4)10-7(1)9(5)19(11(6)10)21-3-20-16-13-12-14(16)18(20)15(12)17(13)20/h4-19,21H,1-3H2/t4?,5?,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1
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4.74E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50440995
PNG
(CHEMBL2432058)
Show SMILES CN(CCc1ccccc1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:20.14,10:20:18.19:16,12:19:16:20.14,13:14:18.19:16|
Show InChI InChI=1S/C20H25N/c1-21(8-7-11-5-3-2-4-6-11)20-17-13-10-14-16-12(13)9-15(17)18(16)19(14)20/h2-6,12-20H,7-10H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1
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5.10E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440990
PNG
(CHEMBL2432051)
Show SMILES COc1cc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)cc(OC)c1OC |r,THB:8:15:13:17.11,7:17:15.16:13,9:16:13:17.11,10:11:15.16:13|
Show InChI InChI=1S/C21H27NO3/c1-23-14-4-9(5-15(24-2)21(14)25-3)8-22-20-17-11-7-12-16-10(11)6-13(17)18(16)19(12)20/h4-5,10-13,16-20,22H,6-8H2,1-3H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1
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5.57E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50440988
PNG
(CHEMBL2432039)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)C12C3C4C5C3C1C5C24 |r,wD:2.1,THB:4:11:8:12.6,5:6:10.11:8,3:10:8:12.6,2:12:10.11:8,(10.9,-13.99,;9.58,-14.73,;8.29,-13.96,;6.29,-14.03,;6.86,-12.77,;8.75,-12.79,;8.76,-11.28,;7.43,-10.5,;7.16,-9.13,;7.03,-11.8,;5.75,-12.37,;6.36,-11.25,;8.28,-12.33,;12.2,-14.76,;12.68,-15.28,;12.43,-17.17,;14.33,-17.29,;14.59,-15.38,;14.08,-14.88,;13.83,-16.78,;11.94,-16.66,)|
Show InChI InChI=1S/C20H23N/c1-4-5-2-6-8(4)10-7(1)9(5)19(11(6)10)21-3-20-16-13-12-14(16)18(20)15(12)17(13)20/h4-19,21H,1-3H2/t4?,5?,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1
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5.68E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440988
PNG
(CHEMBL2432039)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)C12C3C4C5C3C1C5C24 |r,wD:2.1,THB:4:11:8:12.6,5:6:10.11:8,3:10:8:12.6,2:12:10.11:8,(10.9,-13.99,;9.58,-14.73,;8.29,-13.96,;6.29,-14.03,;6.86,-12.77,;8.75,-12.79,;8.76,-11.28,;7.43,-10.5,;7.16,-9.13,;7.03,-11.8,;5.75,-12.37,;6.36,-11.25,;8.28,-12.33,;12.2,-14.76,;12.68,-15.28,;12.43,-17.17,;14.33,-17.29,;14.59,-15.38,;14.08,-14.88,;13.83,-16.78,;11.94,-16.66,)|
Show InChI InChI=1S/C20H23N/c1-4-5-2-6-8(4)10-7(1)9(5)19(11(6)10)21-3-20-16-13-12-14(16)18(20)15(12)17(13)20/h4-19,21H,1-3H2/t4?,5?,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1
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6.27E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440994
PNG
(CHEMBL2432062)
Show SMILES CN(Cc1ccc2OCOc2c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:13:20:18:22.16,12:22:20.21:18,14:21:18:22.16,15:16:20.21:18|
Show InChI InChI=1S/C20H23NO2/c1-21(7-9-2-3-14-15(4-9)23-8-22-14)20-17-11-6-12-16-10(11)5-13(17)18(16)19(12)20/h2-4,10-13,16-20H,5-8H2,1H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1
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8.52E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50441001
PNG
(CHEMBL2432049)
Show SMILES C(Cc1ccccn1)N[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:10:17:15:19.13,9:19:17.18:15,11:18:15:19.13,12:13:17.18:15|
Show InChI InChI=1S/C18H22N2/c1-2-5-19-9(3-1)4-6-20-18-15-11-8-12-14-10(11)7-13(15)16(14)17(12)18/h1-3,5,10-18,20H,4,6-8H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
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9.91E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50440991
PNG
(CHEMBL2432048)
Show SMILES C(Cc1ccccc1)N[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:10:17:15:19.13,9:19:17.18:15,11:18:15:19.13,12:13:17.18:15|
Show InChI InChI=1S/C19H23N/c1-2-4-10(5-3-1)6-7-20-19-16-12-9-13-15-11(12)8-14(16)17(15)18(13)19/h1-5,11-20H,6-9H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440997
PNG
(CHEMBL2432055)
Show SMILES CN(Cc1ccccc1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:10:17:15:19.13,9:19:17.18:15,11:18:15:19.13,12:13:17.18:15|
Show InChI InChI=1S/C19H23N/c1-20(9-10-5-3-2-4-6-10)19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h2-6,11-19H,7-9H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50441002
PNG
(CHEMBL2432047)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)c1cccnc1 |r,THB:3:10:8:12.6,2:12:10.11:8,4:11:8:12.6,5:6:10.11:8|
Show InChI InChI=1S/C17H20N2/c1-2-8(6-18-3-1)7-19-17-14-10-5-11-13-9(10)4-12(14)15(13)16(11)17/h1-3,6,9-17,19H,4-5,7H2/t9?,10?,11?,12?,13?,14?,15?,16?,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50441000
PNG
(CHEMBL2432050)
Show SMILES Fc1cccc(CCCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:11:18:16:20.14,10:20:18.19:16,12:19:16:20.14,13:14:18.19:16|
Show InChI InChI=1S/C20H24FN/c21-11-5-1-3-10(7-11)4-2-6-22-20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h1,3,5,7,12-20,22H,2,4,6,8-9H2/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440993
PNG
(CHEMBL2432045)
Show SMILES C(N[C@@H]1C2C3CC4C5CC(C2C35)C14)c1ccccc1 |r,THB:3:10:8:12.6,2:12:10.11:8,4:11:8:12.6,5:6:10.11:8|
Show InChI InChI=1S/C18H21N/c1-2-4-9(5-3-1)8-19-18-15-11-7-12-14-10(11)6-13(15)16(14)17(12)18/h1-5,10-19H,6-8H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50334456
PNG
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)
Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17|
Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440998
PNG
(CHEMBL2432044)
Show SMILES CN(CCc1ccccc1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 |r,TLB:10:21:12.13:19,15:17:12.13:19,THB:11:12:19:21.17,14:13:19:21.17|
Show InChI InChI=1S/C20H23NO/c1-21(8-7-10-5-3-2-4-6-10)19-15-11-9-12-14-13(11)17(19)18(14)20(22)16(12)15/h2-6,11-19H,7-9H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50288954
PNG
(11-benzyl-11-azahexacyclo[5.4.1.02,6.03,10.04,8.09...)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2Cc1ccccc1 |TLB:3:2:12:11.7,4:5:12:11.7,10:11:12:2.5,8:7:12:2.5,THB:13:12:11.7:2.5|
Show InChI InChI=1S/C18H19NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h1-5,9-17,20H,6-7H2
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50440999
PNG
(CHEMBL2432052)
Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 |r,TLB:11:22:13.14:20,16:18:13.14:20,THB:12:13:20:22.18,15:14:20:22.18|
Show InChI InChI=1S/C20H22FNO/c1-22(6-5-9-3-2-4-10(21)7-9)19-15-11-8-12-14-13(11)17(19)18(14)20(23)16(12)15/h2-4,7,11-19H,5-6,8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50334458
PNG
(CHEMBL1643901 | N-(3-Fluorobenzyl)-N-methyl-8-amin...)
Show SMILES CN(Cc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:14.20,10:20:18.19:16,12:19:16:14.20,13:14:18.19:16|
Show InChI InChI=1S/C19H22FN/c1-21(8-9-3-2-4-10(20)5-9)19-16-12-7-13-15-11(12)6-14(16)17(15)18(13)19/h2-5,11-19H,6-8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 21: 6038-52 (2013)


Article DOI: 10.1016/j.bmc.2013.07.045
BindingDB Entry DOI: 10.7270/Q20P11GK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%