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Compile Data Set for Download or QSAR

Found 824 hits with Last Name = 'reiss' and Initial = 'd'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090035
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-22(25(33-27(34)37)18-3-6-23(29)24(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,16-17,25H,2,7-12H2,1H3,(H,32,36)(H,33,37)/t25-/m1/s1
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0.0680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090023
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N |c:16|
Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50444605
PNG
(CHEMBL3099899)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2cccnc2)-c2cc(Cl)cc(Cl)c2)cc1OC
Show InChI InChI=1S/C26H21Cl2N3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 6620-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.045
BindingDB Entry DOI: 10.7270/Q2WH2RFJ
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50374443
PNG
(CHEMBL272715)
Show SMILES Cc1ccc2n(C)c(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)nc2c1
Show InChI InChI=1S/C26H27N5O2S/c1-18-11-12-21-20(16-18)28-26(29(21)2)34-17-24(32)31-15-7-10-23(31)25(33)27-19-8-3-4-9-22(19)30-13-5-6-14-30/h3-6,8-9,11-14,16,23H,7,10,15,17H2,1-2H3,(H,27,33)/t23-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 18: 1425-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.001
BindingDB Entry DOI: 10.7270/Q2N87BM4
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50374442
PNG
(CHEMBL255763)
Show SMILES Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1
Show InChI InChI=1S/C26H27N5O2S/c1-18-11-12-20-23(16-18)29(2)26(28-20)34-17-24(32)31-15-7-10-22(31)25(33)27-19-8-3-4-9-21(19)30-13-5-6-14-30/h3-6,8-9,11-14,16,22H,7,10,15,17H2,1-2H3,(H,27,33)/t22-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 18: 1425-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.001
BindingDB Entry DOI: 10.7270/Q2N87BM4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347380
PNG
(CHEMBL1801350)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Br)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090010
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1 |c:29|
Show InChI InChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202421
PNG
(3,3'-difluoro-4'-((R)-1-{[1-(3,3,3-trifluoro-propi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)CC(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090042
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C28H30F3N5O3/c1-39-16-24-25(26(35-28(38)34-24)18-3-6-22(30)23(31)14-18)27(37)33-9-2-10-36-11-7-17(8-12-36)21-5-4-20(29)13-19(21)15-32/h3-6,13-14,17,25-26H,2,7-12,16H2,1H3,(H,33,37)(H,35,38)/t25?,26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090019
PNG
(4-(3,4-Difluoro-phenyl)-3,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)C(C)=NC1=O)c1ccc(F)c(F)c1 |c:26|
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,24-25H,3,10-15H2,1-2H3,(H,31,35)/t24?,25-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090036
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C27H26F2N6O2/c28-22-7-6-18(14-23(22)29)24-20(16-33-26(37)34-24)25(36)32-10-3-11-35-12-8-27(17-31,9-13-35)21-5-2-1-4-19(21)15-30/h1-2,4-7,14,16,20,24H,3,8-13H2,(H,32,36)(H,34,37)/t20?,24-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318697
PNG
(6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2cc(F)ccc2n1 |r|
Show InChI InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090031
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 |c:19|
Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090025
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1(CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1)C#N |c:19|
Show InChI InChI=1S/C26H26F3N5O2/c27-19-5-3-18(4-6-19)26(16-30)8-12-34(13-9-26)11-1-10-31-24(35)20-15-32-25(36)33-23(20)17-2-7-21(28)22(29)14-17/h2-7,14-15,20,23H,1,8-13H2,(H,31,35)(H,33,36)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090015
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,24-25H,2,7-12H2,1H3,(H,32,36)(H,34,37)/t24?,25-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347351
PNG
(CHEMBL1801352)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncnc1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C24H20ClFN6O2/c1-14(29-23(34)24(8-9-24)30-22(33)15-11-27-13-28-12-15)17-7-6-16(10-19(17)26)32-20-5-3-2-4-18(20)21(25)31-32/h2-7,10-14H,8-9H2,1H3,(H,29,34)(H,30,33)/t14-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090016
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C28H27F3N6O2/c1-36-16-21(25(35-27(36)39)18-3-6-23(30)24(31)14-18)26(38)34-9-2-10-37-11-7-28(17-33,8-12-37)22-5-4-20(29)13-19(22)15-32/h3-6,13-14,16,25H,2,7-12H2,1H3,(H,34,38)(H,35,39)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090027
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:24|
Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090017
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:27|
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(32-27(36)33(17)2)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50314676
PNG
((4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2cc(F)ccc2n1)-n1nccn1
Show InChI InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347379
PNG
(CHEMBL1801349)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Cl)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H20Cl2FN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371643
PNG
(CHEMBL272278)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O3/c1-10(31-19(33)21(4-5-21)32-20(34)22(28,29)30)13-3-2-11(6-16(13)25)14-7-12(23)8-15(24)18(14)35-9-17(26)27/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,33)(H,32,34)/t10-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371651
PNG
(CHEMBL410281)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cc(Cl)no1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C23H18Cl3F3N4O4/c1-10(31-22(35)23(2-3-23)32-21(34)16-7-17(26)33-37-16)19-15(27)4-11(8-30-19)13-5-12(24)6-14(25)20(13)36-9-18(28)29/h4-8,10,18H,2-3,9H2,1H3,(H,31,35)(H,32,34)/t10-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090339
PNG
((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...)
Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |t:1|
Show InChI InChI=1S/C28H29F3N4O2/c1-17-27(23(15-26(36)34-17)19-3-6-24(30)25(31)14-19)28(37)33-9-2-10-35-11-7-18(8-12-35)22-5-4-21(29)13-20(22)16-32/h3-6,13-14,18,23H,2,7-12,15H2,1H3,(H,33,37)(H,34,36)/t23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro antagonism at Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 1625-8 (2000)


BindingDB Entry DOI: 10.7270/Q2445KQK
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50374444
PNG
(CHEMBL401653)
Show SMILES Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)[nH]c2c1
Show InChI InChI=1S/C25H25N5O2S/c1-17-10-11-18-20(15-17)28-25(27-18)33-16-23(31)30-14-6-9-22(30)24(32)26-19-7-2-3-8-21(19)29-12-4-5-13-29/h2-5,7-8,10-13,15,22H,6,9,14,16H2,1H3,(H,26,32)(H,27,28)/t22-/m0/s1
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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](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 18: 1425-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.001
BindingDB Entry DOI: 10.7270/Q2N87BM4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50374441
PNG
(CHEMBL429848)
Show SMILES Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1
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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](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 18: 1425-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.001
BindingDB Entry DOI: 10.7270/Q2N87BM4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318698
PNG
(6,7-Fluoro-2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1cnc2cc(F)c(F)cc2n1 |r|
Show InChI InChI=1S/C23H21F2N7O/c1-15-6-9-30(22-14-26-19-12-17(24)18(25)13-20(19)29-22)10-11-31(15)23(33)16-4-2-3-5-21(16)32-27-7-8-28-32/h2-5,7-8,12-15H,6,9-11H2,1H3/t15-/m1/s1
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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](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318699
PNG
(2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2CCCCc2n1 |r|
Show InChI InChI=1S/C23H27N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347370
PNG
(CHEMBL1801087)
Show SMILES COc1ncc(s1)C(=O)NC1(CC1)C(=O)N[C@H](C)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C24H21ClFN5O3S/c1-13(28-22(33)24(9-10-24)29-21(32)19-12-27-23(34-2)35-19)15-8-7-14(11-17(15)26)31-18-6-4-3-5-16(18)20(25)30-31/h3-8,11-13H,9-10H2,1-2H3,(H,28,33)(H,29,32)/t13-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347376
PNG
(CHEMBL1801346)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(O)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H21ClFN5O3/c1-14(29-24(35)25(8-9-25)30-23(34)15-10-17(33)13-28-12-15)18-7-6-16(11-20(18)27)32-21-5-3-2-4-19(21)22(26)31-32/h2-7,10-14,33H,8-9H2,1H3,(H,29,35)(H,30,34)/t14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090012
PNG
(4-(3,4-Difluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](N(C)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50374448
PNG
(CHEMBL429130)
Show SMILES Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc12
Show InChI InChI=1S/C25H25N5O2S/c1-28-20-11-4-2-9-18(20)27-25(28)33-17-23(31)30-16-8-13-22(30)24(32)26-19-10-3-5-12-21(19)29-14-6-7-15-29/h2-7,9-12,14-15,22H,8,13,16-17H2,1H3,(H,26,32)/t22-/m0/s1
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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](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 18: 1425-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.001
BindingDB Entry DOI: 10.7270/Q2N87BM4
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318701
PNG
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r|
Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347378
PNG
(CHEMBL1801348)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(F)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H20ClF2N5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(27)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(26)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50347373
PNG
(CHEMBL1801341)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cn[nH]c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C23H20ClFN6O2/c1-13(28-22(33)23(8-9-23)29-21(32)14-11-26-27-12-14)16-7-6-15(10-18(16)25)31-19-5-3-2-4-17(19)20(24)30-31/h2-7,10-13H,8-9H2,1H3,(H,26,27)(H,28,33)(H,29,32)/t13-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 7011-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.121
BindingDB Entry DOI: 10.7270/Q2KS6RX9
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expre...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50265335
PNG
(CHEMBL496530 | N-((R)-1-(5-(5-chloro-3-fluoro-2-(2...)
Show SMILES C[C@@H](NC(=O)C1(O)CCSC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C20H19ClF2N6O2S/c1-10(25-19(30)20(31)3-4-32-9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090029
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:29|
Show InChI InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090020
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C26H29F3N4O2/c1-16-23(24(32-26(35)31-16)19-5-8-21(28)22(29)15-19)25(34)30-11-2-12-33-13-9-18(10-14-33)17-3-6-20(27)7-4-17/h3-8,15,18,23-24H,2,9-14H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50314681
PNG
((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(6-fl...)
Show SMILES Fc1ccc2nc(ncc2c1)N1CC2CC1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50212094
PNG
(3,5-dichloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-triflu...)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
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