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Compile Data Set for Download or QSAR

Found 1178 hits with Last Name = 'hoare' and Initial = 'sr'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297306
PNG
(CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...)
Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297304
PNG
(CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...)
Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 |c:5|
Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3
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0.140n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315206
PNG
((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1 |r,c:2|
Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50297310
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...)
Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r|
Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297307
PNG
(CHEMBL564226 | R-dimethindene)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 |r,c:2|
Show InChI InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50316938
PNG
(1-(4-fluorobenzyl)-2-(1-methylpiperidin-3-yl)-1H-b...)
Show SMILES CN1CCCC(C1)c1nc2ccccc2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C20H22FN3/c1-23-12-4-5-16(14-23)20-22-18-6-2-3-7-19(18)24(20)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221119
PNG
(CHEMBL236521 | N-((S)-1-(2-(4-((R)-3-(2,4-dichloro...)
Show SMILES CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50224184
PNG
(1-{2-[(1S)-(3-dimethylaminopropionyl)amino-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1C |r|
Show InChI InChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50224184
PNG
(1-{2-[(1S)-(3-dimethylaminopropionyl)amino-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1C |r|
Show InChI InChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


J Med Chem 50: 5249-52 (2007)


Article DOI: 10.1021/jm070806a
BindingDB Entry DOI: 10.7270/Q29C6X6B
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221119
PNG
(CHEMBL236521 | N-((S)-1-(2-(4-((R)-3-(2,4-dichloro...)
Show SMILES CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells


J Med Chem 50: 6356-66 (2007)


Article DOI: 10.1021/jm701137s
BindingDB Entry DOI: 10.7270/Q2P84BM9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297304
PNG
(CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...)
Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 |c:5|
Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297305
PNG
(CHEMBL559251 | Dimethyl-[2-(3-pyrazin-2ylmethyl-1H...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1 |c:5|
Show InChI InChI=1S/C18H21N3/c1-21(2)10-7-15-11-14-5-3-4-6-17(14)18(15)12-16-13-19-8-9-20-16/h3-6,8-9,13H,7,10-12H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315205
PNG
((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11|
Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315205
PNG
((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11|
Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor


Bioorg Med Chem Lett 20: 5874-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.117
BindingDB Entry DOI: 10.7270/Q26W9BDC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50221120
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1
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0.710n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at mouse MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50221120
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1
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0.710n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to mouse MC4R


J Med Chem 50: 6356-66 (2007)


Article DOI: 10.1021/jm701137s
BindingDB Entry DOI: 10.7270/Q2P84BM9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221109
PNG
((R)-2-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C)N)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C32H43Cl2N5O3/c1-20(2)16-27(36-31(41)22(4)35)25-17-21(3)7-10-28(25)37-12-14-38(15-13-37)32(42)29(39-11-5-6-30(39)40)18-23-8-9-24(33)19-26(23)34/h7-10,17,19-20,22,27,29H,5-6,11-16,18,35H2,1-4H3,(H,36,41)/t22-,27+,29-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50314264
PNG
((-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]th...)
Show SMILES C[C@H](c1c(CCN2CCC2)sc2ccccc12)c1ccccn1 |r|
Show InChI InChI=1S/C20H22N2S/c1-15(17-8-4-5-11-21-17)20-16-7-2-3-9-18(16)23-19(20)10-14-22-12-6-13-22/h2-5,7-9,11,15H,6,10,12-14H2,1H3/t15-/m0/s1
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MMDB

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0.730n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium tail current by standard patch clamp analysis


Bioorg Med Chem Lett 20: 2316-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.134
BindingDB Entry DOI: 10.7270/Q2P55PG0
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315191
PNG
((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1 |r,c:2|
Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50261229
PNG
(1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50214688
PNG
(1-{4-[(1R)-2-(amino-3-methylbutyl)-6-fluorophenyl]...)
Show SMILES CC(C)C[C@H](N)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)CCN
Show InChI InChI=1S/C27H36Cl2FN5O2/c1-17(2)14-23(32)20-4-3-5-22(30)26(20)34-10-12-35(13-11-34)27(37)24(33-25(36)8-9-31)15-18-6-7-19(28)16-21(18)29/h3-7,16-17,23-24H,8-15,31-32H2,1-2H3,(H,33,36)/t23-,24+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells


Bioorg Med Chem 15: 5166-76 (2007)


Article DOI: 10.1016/j.bmc.2007.05.026
BindingDB Entry DOI: 10.7270/Q2FF3S2P
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315198
PNG
(2-(6-fluoro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc12 |c:10|
Show InChI InChI=1S/C19H22FN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50214682
PNG
(1-{4-[(1S)-2-(1-amino-3-methylbutyl)-4-trifluorome...)
Show SMILES CC(C)C[C@H](N)c1cc(ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1CCNCC1)C(F)(F)F
Show InChI InChI=1S/C31H40Cl2F3N5O2/c1-19(2)15-26(37)24-17-22(31(34,35)36)4-6-28(24)40-11-13-41(14-12-40)30(43)27(16-21-3-5-23(32)18-25(21)33)39-29(42)20-7-9-38-10-8-20/h3-6,17-20,26-27,38H,7-16,37H2,1-2H3,(H,39,42)/t26-,27+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells


Bioorg Med Chem 15: 5166-76 (2007)


Article DOI: 10.1016/j.bmc.2007.05.026
BindingDB Entry DOI: 10.7270/Q2FF3S2P
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361005
PNG
(CHEMBL1935442)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCO2)cc1 |r|
Show InChI InChI=1S/C18H18FN3O/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50316936
PNG
(2-(1-methylpiperidin-3-yl)-1-(2-phenoxyethyl)-1H-b...)
Show SMILES CN1CCCC(C1)c1nc2ccccc2n1CCOc1ccccc1
Show InChI InChI=1S/C21H25N3O/c1-23-13-7-8-17(16-23)21-22-19-11-5-6-12-20(19)24(21)14-15-25-18-9-3-2-4-10-18/h2-6,9-12,17H,7-8,13-16H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297310
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...)
Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r|
Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50316940
PNG
((R)-1-(4-fluorobenzyl)-2-(1-methylpiperidin-3-yl)-...)
Show SMILES CN1CCC[C@H](C1)c1nc2ccccc2n1Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H22FN3/c1-23-12-4-5-16(14-23)20-22-18-6-2-3-7-19(18)24(20)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3/t16-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221120
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells


J Med Chem 50: 6356-66 (2007)


Article DOI: 10.1021/jm701137s
BindingDB Entry DOI: 10.7270/Q2P84BM9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221114
PNG
(1-((R)-1-(4-(2-((S)-1-(3-aminopropylamino)-3-methy...)
Show SMILES CC(C)C[C@H](NCCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H42Cl2FN5O2/c1-21(2)18-27(36-12-5-11-35)24-6-3-7-26(34)30(24)37-14-16-38(17-15-37)31(41)28(39-13-4-8-29(39)40)19-22-9-10-23(32)20-25(22)33/h3,6-7,9-10,20-21,27-28,36H,4-5,8,11-19,35H2,1-2H3/t27-,28+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221120
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1
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0.940n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221133
PNG
(1-((R)-1-(4-(2-((S)-1-(3-aminopropylamino)-3-methy...)
Show SMILES CC(C)C[C@H](NCCCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H43Cl2N5O2/c1-22(2)19-27(35-13-6-12-34)25-7-3-4-8-28(25)36-15-17-37(18-16-36)31(40)29(38-14-5-9-30(38)39)20-23-10-11-24(32)21-26(23)33/h3-4,7-8,10-11,21-22,27,29,35H,5-6,9,12-20,34H2,1-2H3/t27-,29+/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221128
PNG
(CHEMBL412023 | N-((S)-1-(2-(4-((R)-3-(2,4-dichloro...)
Show SMILES CNCC(=O)N[C@@H](CC(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C32H43Cl2N5O3/c1-21(2)16-27(36-30(40)20-35-4)25-17-22(3)7-10-28(25)37-12-14-38(15-13-37)32(42)29(39-11-5-6-31(39)41)18-23-8-9-24(33)19-26(23)34/h7-10,17,19,21,27,29,35H,5-6,11-16,18,20H2,1-4H3,(H,36,40)/t27-,29+/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361001
PNG
(CHEMBL1935438)
Show SMILES C(Cn1c(nc2ccccc12)C1CCCNC1)Oc1ccccc1
Show InChI InChI=1S/C20H23N3O/c1-2-8-17(9-3-1)24-14-13-23-19-11-5-4-10-18(19)22-20(23)16-7-6-12-21-15-16/h1-5,8-11,16,21H,6-7,12-15H2
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50360999
PNG
(CHEMBL1935436)
Show SMILES OCCN1CCCC(C1)c1nc2ccccc2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O/c22-18-9-7-16(8-10-18)14-25-20-6-2-1-5-19(20)23-21(25)17-4-3-11-24(15-17)12-13-26/h1-2,5-10,17,26H,3-4,11-15H2
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221143
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cc(ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O)C(F)(F)F
Show InChI InChI=1S/C31H40Cl2F3N5O2/c1-20(2)16-26(38-10-9-37)24-18-22(31(34,35)36)6-8-27(24)39-12-14-40(15-13-39)30(43)28(41-11-3-4-29(41)42)17-21-5-7-23(32)19-25(21)33/h5-8,18-20,26,28,38H,3-4,9-17,37H2,1-2H3/t26-,28+/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50214704
PNG
(1-{4-[(1S)-2-(amino-3-methylbutyl)-4-fluorophenyl]...)
Show SMILES CC(C)C[C@H](N)c1cc(ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)CCN)C(F)(F)F
Show InChI InChI=1S/C28H36Cl2F3N5O2/c1-17(2)13-23(35)21-15-19(28(31,32)33)4-6-25(21)37-9-11-38(12-10-37)27(40)24(36-26(39)7-8-34)14-18-3-5-20(29)16-22(18)30/h3-6,15-17,23-24H,7-14,34-35H2,1-2H3,(H,36,39)/t23-,24+/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells


Bioorg Med Chem 15: 5166-76 (2007)


Article DOI: 10.1016/j.bmc.2007.05.026
BindingDB Entry DOI: 10.7270/Q2FF3S2P
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361004
PNG
(CHEMBL1935441)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCO2)cc1 |r|
Show InChI InChI=1S/C19H21N3O/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315190
PNG
((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-1H-inden...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc12 |r,c:11|
Show InChI InChI=1S/C20H25N3O/c1-14(19-20(24-4)22-11-10-21-19)18-16(9-12-23(2)3)13-15-7-5-6-8-17(15)18/h5-8,10-11,14H,9,12-13H2,1-4H3/t14-/m1/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50373508
PNG
(CHEMBL404549)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C34H48ClN5O3/c1-22(2)32(37-33(41)24(4)36)28-19-23(3)5-10-31(28)38-13-15-39(16-14-38)34(42)30-21-40(27-11-17-43-18-12-27)20-29(30)25-6-8-26(35)9-7-25/h5-10,19,22,24,27,29-30,32H,11-18,20-21,36H2,1-4H3,(H,37,41)/t24-,29-,30+,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Rattus norvegicus)
BDBM50221120
PNG
(1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methyl...)
Show SMILES CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at rat MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221131
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cc(ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O)C(F)(F)F
Show InChI InChI=1S/C32H40Cl2F3N5O3/c1-20(2)16-26(39-29(43)9-10-38)24-18-22(32(35,36)37)6-8-27(24)40-12-14-41(15-13-40)31(45)28(42-11-3-4-30(42)44)17-21-5-7-23(33)19-25(21)34/h5-8,18-20,26,28H,3-4,9-17,38H2,1-2H3,(H,39,43)/t26-,28+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50261228
PNG
(1-{2-[(1S)-(Methylaminoacetamido)-2-methylpropyl]-...)
Show SMILES CNCC(=O)N[C@@H](C(C)C)c1cc(Cl)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1OC |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-18(2)27(32-26(35)17-31-4)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)19(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-16,18-19,27,31H,10-14,17H2,1-5H3,(H,32,35)/t19-,27+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361000
PNG
(CHEMBL1935437)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)[C@@H]2CCCNC2)cc1 |r|
Show InChI InChI=1S/C19H20FN3/c20-16-9-7-14(8-10-16)13-23-18-6-2-1-5-17(18)22-19(23)15-4-3-11-21-12-15/h1-2,5-10,15,21H,3-4,11-13H2/t15-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361008
PNG
(CHEMBL1935446)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCS2)cc1 |r|
Show InChI InChI=1S/C18H18FN3S/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50361007
PNG
(CHEMBL1935444)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1
Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297308
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2|
Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor


Bioorg Med Chem Lett 21: 947-51 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.053
BindingDB Entry DOI: 10.7270/Q2319W59
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50261231
PNG
(1-{2-[(1S)-(Azetidine-3-carboxamido)-2-methylpropy...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)C1CNC1)C(C)C |r|
Show InChI InChI=1S/C29H38Cl2N4O3/c1-18(2)27(33-28(36)21-16-32-17-21)24-14-22(30)7-8-25(24)34-9-11-35(12-10-34)29(37)19(3)13-20-5-6-23(31)15-26(20)38-4/h5-8,14-15,18-19,21,27,32H,9-13,16-17H2,1-4H3,(H,33,36)/t19-,27+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315204
PNG
((R)-2-(6-methoxy-3-(1-(3-methoxypyrazin-2-yl)ethyl...)
Show SMILES COc1ccc2C([C@@H](C)c3nccnc3OC)=C(CCN(C)C)Cc2c1 |r,t:17|
Show InChI InChI=1S/C21H27N3O2/c1-14(20-21(26-5)23-10-9-22-20)19-15(8-11-24(2)3)12-16-13-17(25-4)6-7-18(16)19/h6-7,9-10,13-14H,8,11-12H2,1-5H3/t14-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297308
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2|
Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297308
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2|
Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
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