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Compile Data Set for Download or QSAR

Found 340 hits with Last Name = 'albanese' 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
HRH3


(GUINEA PIG)
BDBM50325449
PNG
(1-(2-(piperidin-1-yl)ethyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCCCC2)c1=O
Show InChI InChI=1S/C31H42N6O2/c38-30(26-10-18-34(19-11-26)24-25-8-14-32-15-9-25)35-20-12-27(13-21-35)37-29-7-3-2-6-28(29)36(31(37)39)23-22-33-16-4-1-5-17-33/h2-3,6-9,14-15,26-27H,1,4-5,10-13,16-24H2
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325450
PNG
(1-(2-(dimethylamino)ethyl)-3-(1-(1-(pyridin-4-ylme...)
Show SMILES CN(C)CCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H38N6O2/c1-30(2)19-20-33-25-5-3-4-6-26(25)34(28(33)36)24-11-17-32(18-12-24)27(35)23-9-15-31(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,9-12,15-21H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325465
PNG
(1-benzyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C31H35N5O2/c37-30(26-12-18-33(19-13-26)22-25-10-16-32-17-11-25)34-20-14-27(15-21-34)36-29-9-5-4-8-28(29)35(31(36)38)23-24-6-2-1-3-7-24/h1-11,16-17,26-27H,12-15,18-23H2
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325466
PNG
(1-(3-(dimethylamino)propyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES CN(C)CCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H40N6O2/c1-31(2)16-5-17-34-26-6-3-4-7-27(26)35(29(34)37)25-12-20-33(21-13-25)28(36)24-10-18-32(19-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,5,10-13,16-22H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325460
PNG
(1-(4-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-8-6-24(7-9-28)23-36-29-4-2-3-5-30(29)37(32(36)39)27-14-20-35(21-15-27)31(38)26-12-18-34(19-13-26)22-25-10-16-33-17-11-25/h2-11,16-17,26-27H,12-15,18-23H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325461
PNG
(1-(3-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1cccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)c1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-6-4-5-25(21-28)23-36-29-7-2-3-8-30(29)37(32(36)39)27-13-19-35(20-14-27)31(38)26-11-17-34(18-12-26)22-24-9-15-33-16-10-24/h2-10,15-16,21,26-27H,11-14,17-20,22-23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325473
PNG
(1-isobutyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-...)
Show SMILES CC(C)Cn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H37N5O2/c1-21(2)19-32-25-5-3-4-6-26(25)33(28(32)35)24-11-17-31(18-12-24)27(34)23-9-15-30(16-10-23)20-22-7-13-29-14-8-22/h3-8,13-14,21,23-24H,9-12,15-20H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325448
PNG
(1-(2-morpholinoethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325469
PNG
(1-(2-isopropoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES CC(C)OCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H39N5O3/c1-22(2)37-20-19-33-26-5-3-4-6-27(26)34(29(33)36)25-11-17-32(18-12-25)28(35)24-9-15-31(16-10-24)21-23-7-13-30-14-8-23/h3-8,13-14,22,24-25H,9-12,15-21H2,1-2H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325467
PNG
(1-(3-ethoxypropyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES CCOCCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H39N5O3/c1-2-37-21-5-16-33-26-6-3-4-7-27(26)34(29(33)36)25-12-19-32(20-13-25)28(35)24-10-17-31(18-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,2,5,10-13,16-22H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325462
PNG
(1-(4-chlorobenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES Clc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C31H34ClN5O2/c32-26-7-5-23(6-8-26)22-36-28-3-1-2-4-29(28)37(31(36)39)27-13-19-35(20-14-27)30(38)25-11-17-34(18-12-25)21-24-9-15-33-16-10-24/h1-10,15-16,25,27H,11-14,17-22H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325472
PNG
(1-(2-hydroxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES OCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C26H33N5O3/c32-18-17-30-23-3-1-2-4-24(23)31(26(30)34)22-9-15-29(16-10-22)25(33)21-7-13-28(14-8-21)19-20-5-11-27-12-6-20/h1-6,11-12,21-22,32H,7-10,13-19H2
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0.950n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108281
PNG
(CHEMBL32197 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O3/c1-23-18-24(2)20-26(19-23)32(39)37(3)22-31(36-41-4)28(25-10-11-29(34)30(35)21-25)12-15-38-16-13-33(40,14-17-38)27-8-6-5-7-9-27/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108271
PNG
(CHEMBL32124 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H41Cl2N5O3/c1-23-19-25(21-31(36-23)38(2)3)32(41)39(4)22-30(37-43-5)27(24-11-12-28(34)29(35)20-24)13-16-40-17-14-33(42,15-18-40)26-9-7-6-8-10-26/h6-12,19-21,27,42H,13-18,22H2,1-5H3/b37-30+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108260
PNG
(1-(5-tert-Butyl-[1,2,4]oxadiazol-3-ylmethoxy)-3-(3...)
Show SMILES CO\N=C(/COCc1noc(n1)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H38Cl2N4O4/c1-29(2,3)28-33-27(35-40-28)20-39-19-26(34-38-4)23(21-10-11-24(31)25(32)18-21)12-15-36-16-13-30(37,14-17-36)22-8-6-5-7-9-22/h5-11,18,23,37H,12-17,19-20H2,1-4H3/b34-26+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177543
PNG
(1-(3-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1cccc(CN2CCCCC2)c1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C24H36N4O/c1-2-10-28(11-3-1)19-22-6-4-7-24(17-22)29-15-5-12-27-13-8-21(9-14-27)16-23-18-25-20-26-23/h4,6-7,17-18,20-21H,1-3,5,8-16,19H2,(H,25,26)
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1n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325470
PNG
(1-(2-ethoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pipe...)
Show SMILES CCOCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H37N5O3/c1-2-36-20-19-32-25-5-3-4-6-26(25)33(28(32)35)24-11-17-31(18-12-24)27(34)23-9-15-30(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,2,9-12,15-21H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108267
PNG
(CHEMBL32537 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O5/c1-37(32(39)24-18-26(41-2)21-27(19-24)42-3)22-31(36-43-4)28(23-10-11-29(34)30(35)20-23)12-15-38-16-13-33(40,14-17-38)25-8-6-5-7-9-25/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108272
PNG
(CHEMBL33249 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108271
PNG
(CHEMBL32124 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H41Cl2N5O3/c1-23-19-25(21-31(36-23)38(2)3)32(41)39(4)22-30(37-43-5)27(24-11-12-28(34)29(35)20-24)13-16-40-17-14-33(42,15-18-40)26-9-7-6-8-10-26/h6-12,19-21,27,42H,13-18,22H2,1-5H3/b37-30+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108272
PNG
(CHEMBL33249 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325463
PNG
(1-(3-chlorobenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES Clc1cccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)c1
Show InChI InChI=1S/C31H34ClN5O2/c32-26-5-3-4-24(20-26)22-36-28-6-1-2-7-29(28)37(31(36)39)27-12-18-35(19-13-27)30(38)25-10-16-34(17-11-25)21-23-8-14-33-15-9-23/h1-9,14-15,20,25,27H,10-13,16-19,21-22H2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325468
PNG
(1-(2-phenoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCOc2ccccc2)c1=O
Show InChI InChI=1S/C32H37N5O3/c38-31(26-12-18-34(19-13-26)24-25-10-16-33-17-11-25)35-20-14-27(15-21-35)37-30-9-5-4-8-29(30)36(32(37)39)22-23-40-28-6-2-1-3-7-28/h1-11,16-17,26-27H,12-15,18-24H2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108238
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H33Cl4N3O3/c1-37(30(39)22-16-24(32)19-25(33)17-22)20-29(36-41-2)26(21-8-9-27(34)28(35)18-21)10-13-38-14-11-31(40,12-15-38)23-6-4-3-5-7-23/h3-9,16-19,26,40H,10-15,20H2,1-2H3/b36-29+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108281
PNG
(CHEMBL32197 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O3/c1-23-18-24(2)20-26(19-23)32(39)37(3)22-31(36-41-4)28(25-10-11-29(34)30(35)21-25)12-15-38-16-13-33(40,14-17-38)27-8-6-5-7-9-27/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325451
PNG
(1-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C24H29N5O2/c30-23(19-7-13-27(14-8-19)17-18-5-11-25-12-6-18)28-15-9-20(10-16-28)29-22-4-2-1-3-21(22)26-24(29)31/h1-6,11-12,19-20H,7-10,13-17H2,(H,26,31)
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108242
PNG
(CHEMBL286646 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)-c1cccs1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H38Cl2N4O3S/c1-24-20-26(22-31(38-24)33-10-7-19-45-33)34(42)40(2)23-32(39-44-3)28(25-11-12-29(36)30(37)21-25)13-16-41-17-14-35(43,15-18-41)27-8-5-4-6-9-27/h4-12,19-22,28,43H,13-18,23H2,1-3H3/b39-32+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108256
PNG
(CHEMBL33243 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N1CCCC1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl2N5O3/c1-25-21-27(23-33(38-25)42-16-7-8-17-42)34(43)40(2)24-32(39-45-3)29(26-11-12-30(36)31(37)22-26)13-18-41-19-14-35(44,15-20-41)28-9-5-4-6-10-28/h4-6,9-12,21-23,29,44H,7-8,13-20,24H2,1-3H3/b39-32+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108240
PNG
(5-Methyl-thiophene-2-carboxylic acid {3-(3,4-dichl...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccc(C)s1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H35Cl2N3O3S/c1-21-9-12-28(39-21)29(36)34(2)20-27(33-38-3)24(22-10-11-25(31)26(32)19-22)13-16-35-17-14-30(37,15-18-35)23-7-5-4-6-8-23/h4-12,19,24,37H,13-18,20H2,1-3H3/b33-27+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325471
PNG
(1-(2-methoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES COCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C27H35N5O3/c1-35-19-18-31-24-4-2-3-5-25(24)32(27(31)34)23-10-16-30(17-11-23)26(33)22-8-14-29(15-9-22)20-21-6-12-28-13-7-21/h2-7,12-13,22-23H,8-11,14-20H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108265
PNG
(CHEMBL36462 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H41Cl2N3O6/c1-38(33(40)24-20-30(42-2)32(44-4)31(21-24)43-3)22-29(37-45-5)26(23-11-12-27(35)28(36)19-23)13-16-39-17-14-34(41,15-18-39)25-9-7-6-8-10-25/h6-12,19-21,26,41H,13-18,22H2,1-5H3/b37-29+
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108256
PNG
(CHEMBL33243 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N1CCCC1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl2N5O3/c1-25-21-27(23-33(38-25)42-16-7-8-17-42)34(43)40(2)24-32(39-45-3)29(26-11-12-30(36)31(37)22-26)13-18-41-19-14-35(44,15-20-41)28-9-5-4-6-10-28/h4-6,9-12,21-23,29,44H,7-8,13-20,24H2,1-3H3/b39-32+
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50112009
PNG
(1-(2,6-Dichloro-pyridin-4-yl)-3-[4-(1H-imidazol-4-...)
Show SMILES Clc1cc(NC(=O)NCc2ccc(Cc3cnc[nH]3)cc2)cc(Cl)n1
Show InChI InChI=1S/C17H15Cl2N5O/c18-15-6-13(7-16(19)24-15)23-17(25)21-8-12-3-1-11(2-4-12)5-14-9-20-10-22-14/h1-4,6-7,9-10H,5,8H2,(H,20,22)(H2,21,23,24,25)
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3n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane


Bioorg Med Chem Lett 12: 937-41 (2002)


Article DOI: 10.1016/s0960-894x(02)00055-0
BindingDB Entry DOI: 10.7270/Q2W37VN7
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177536
PNG
(1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C24H36N4O/c1-2-11-28(12-3-1)19-22-5-7-24(8-6-22)29-16-4-13-27-14-9-21(10-15-27)17-23-18-25-20-26-23/h5-8,18,20-21H,1-4,9-17,19H2,(H,25,26)
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3n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177538
PNG
(1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1ccc(CN2CCC(CC2)N2CCCCC2)cc1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C29H45N5O/c1-2-14-34(15-3-1)28-11-18-33(19-12-28)23-26-5-7-29(8-6-26)35-20-4-13-32-16-9-25(10-17-32)21-27-22-30-24-31-27/h5-8,22,24-25,28H,1-4,9-21,23H2,(H,30,31)
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3n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177530
PNG
(4-((1H-imidazol-4-yl)methyl)-1-(3-(3-(cyclohexylox...)
Show SMILES C(COc1cccc(OC2CCCCC2)c1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C24H35N3O2/c1-2-6-22(7-3-1)29-24-9-4-8-23(17-24)28-15-5-12-27-13-10-20(11-14-27)16-21-18-25-19-26-21/h4,8-9,17-20,22H,1-3,5-7,10-16H2,(H,25,26)
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3n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177531
PNG
(1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1ccc(CCN2CCCCC2)cc1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C25H38N4O/c1-2-12-28(13-3-1)15-9-22-5-7-25(8-6-22)30-18-4-14-29-16-10-23(11-17-29)19-24-20-26-21-27-24/h5-8,20-21,23H,1-4,9-19H2,(H,26,27)
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3n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177551
PNG
(4-((1H-imidazol-4-yl)methyl)-N-(thiazol-2-yl)piper...)
Show SMILES O=C(Nc1nccs1)N1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C13H17N5OS/c19-13(17-12-15-3-6-20-12)18-4-1-10(2-5-18)7-11-8-14-9-16-11/h3,6,8-10H,1-2,4-5,7H2,(H,14,16)(H,15,17,19)
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4n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177542
PNG
(1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES FC1(F)CCN(Cc2ccc(OCCCN3CCC(Cc4cnc[nH]4)CC3)cc2)CC1
Show InChI InChI=1S/C24H34F2N4O/c25-24(26)8-13-30(14-9-24)18-21-2-4-23(5-3-21)31-15-1-10-29-11-6-20(7-12-29)16-22-17-27-19-28-22/h2-5,17,19-20H,1,6-16,18H2,(H,27,28)
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4n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50108251
PNG
(CHEMBL32309 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177535
PNG
(CHEMBL379445 | N-(4-(3-(4-((1H-imidazol-4-yl)methy...)
Show SMILES CCN(CC)Cc1ccc(OCCCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C23H36N4O/c1-3-26(4-2)18-21-6-8-23(9-7-21)28-15-5-12-27-13-10-20(11-14-27)16-22-17-24-19-25-22/h6-9,17,19-20H,3-5,10-16,18H2,1-2H3,(H,24,25)
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4n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175839
PNG
(4-((1H-imidazol-4-yl)methyl)-1-(3-phenoxypropyl)pi...)
Show SMILES C(COc1ccccc1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C18H25N3O/c1-2-5-18(6-3-1)22-12-4-9-21-10-7-16(8-11-21)13-17-14-19-15-20-17/h1-3,5-6,14-16H,4,7-13H2,(H,19,20)
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4n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM86188
PNG
(CHEMBL366977 | SCH 79687)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCc2ccc(Cc3cnc[nH]3)cc2)c1
Show InChI InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22-9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22,24,25)
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4n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane


Bioorg Med Chem Lett 12: 937-41 (2002)


Article DOI: 10.1016/s0960-894x(02)00055-0
BindingDB Entry DOI: 10.7270/Q2W37VN7
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108238
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H33Cl4N3O3/c1-37(30(39)22-16-24(32)19-25(33)17-22)20-29(36-41-2)26(21-8-9-27(34)28(35)18-21)10-13-38-14-11-31(40,12-15-38)23-6-4-3-5-7-23/h3-9,16-19,26,40H,10-15,20H2,1-2H3/b36-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108245
PNG
(5-Bromo-N-{3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cncc(Br)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H33BrCl2N4O3/c1-36(29(38)22-16-24(31)19-34-18-22)20-28(35-40-2)25(21-8-9-26(32)27(33)17-21)10-13-37-14-11-30(39,12-15-37)23-6-4-3-5-7-23/h3-9,16-19,25,39H,10-15,20H2,1-2H3/b35-28+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108248
PNG
(1-(4-tert-Butyl-benzyloxy)-3-(3,4-dichloro-phenyl)...)
Show SMILES CO\N=C(/COCc1ccc(cc1)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H42Cl2N2O3/c1-33(2,3)27-13-10-25(11-14-27)23-41-24-32(37-40-4)29(26-12-15-30(35)31(36)22-26)16-19-38-20-17-34(39,18-21-38)28-8-6-5-7-9-28/h5-15,22,29,39H,16-21,23-24H2,1-4H3/b37-32+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50108237
PNG
(CHEMBL418224 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccccc1OC)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H37Cl2N3O4/c1-36(31(38)26-11-7-8-12-30(26)40-2)22-29(35-41-3)25(23-13-14-27(33)28(34)21-23)15-18-37-19-16-32(39,17-20-37)24-9-5-4-6-10-24/h4-14,21,25,39H,15-20,22H2,1-3H3/b35-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325474
PNG
(1-methyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-...)
Show SMILES Cn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C25H31N5O2/c1-27-22-4-2-3-5-23(22)30(25(27)32)21-10-16-29(17-11-21)24(31)20-8-14-28(15-9-20)18-19-6-12-26-13-7-19/h2-7,12-13,20-21H,8-11,14-18H2,1H3
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4.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325464
PNG
(1-(2-chlorobenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES Clc1ccccc1Cn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C31H34ClN5O2/c32-27-6-2-1-5-25(27)22-36-28-7-3-4-8-29(28)37(31(36)39)26-13-19-35(20-14-26)30(38)24-11-17-34(18-12-24)21-23-9-15-33-16-10-23/h1-10,15-16,24,26H,11-14,17-22H2
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4.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50112025
PNG
((3,5-Dichloro-phenyl)-carbamic acid 4-(1H-imidazol...)
Show SMILES Clc1cc(Cl)cc(NC(=O)OCc2ccc(Cc3cnc[nH]3)cc2)c1
Show InChI InChI=1S/C18H15Cl2N3O2/c19-14-6-15(20)8-16(7-14)23-18(24)25-10-13-3-1-12(2-4-13)5-17-9-21-11-22-17/h1-4,6-9,11H,5,10H2,(H,21,22)(H,23,24)
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5n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane


Bioorg Med Chem Lett 12: 937-41 (2002)


Article DOI: 10.1016/s0960-894x(02)00055-0
BindingDB Entry DOI: 10.7270/Q2W37VN7
More data for this
Ligand-Target Pair
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