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Compile Data Set for Download or QSAR

Found 11496 hits with Last Name = 'li' and Initial = 'mj'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149478
PNG
(US8975261, I-46)
Show SMILES Cc1nn(C)c(C)c1-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r,wU:17.18,wD:19.22,(-.31,2.36,;1.02,3.13,;2.49,2.65,;3.39,3.9,;4.73,4.67,;2.49,5.14,;3.26,6.48,;1.02,4.67,;-.31,5.44,;-.31,6.98,;-1.65,7.75,;-2.98,6.98,;-4.31,7.75,;-2.98,5.44,;-1.65,4.67,;-1.65,3.13,;-2.42,1.79,;-1.65,.46,;-.31,-.31,;-1.65,-1.08,;-2.42,-2.41,;-3.96,-2.41,;-4.73,-3.75,;-3.96,-5.08,;-4.73,-6.41,;-3.96,-7.75,;-2.42,-7.75,;-1.65,-6.41,;-2.42,-5.08,;-1.65,-3.75,)|
Show InChI InChI=1S/C24H25N5O/c1-14-23(15(2)29(4)28-14)20-12-25-16(3)26-24(20)30-13-18-11-19(18)22-10-9-17-7-5-6-8-21(17)27-22/h5-10,12,18-19H,11,13H2,1-4H3/t18-,19+/m1/s1
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US Patent
 0.00200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149477
PNG
(US8975261, I-42)
Show SMILES Cn1cc(cn1)-c1cc2ccncc2nc1OC[C@H]1C[C@@H]1c1ccc2ncccc2n1 |r|
Show InChI InChI=1S/C24H20N6O/c1-30-13-17(11-27-30)19-9-15-6-8-25-12-23(15)29-24(19)31-14-16-10-18(16)20-4-5-21-22(28-20)3-2-7-26-21/h2-9,11-13,16,18H,10,14H2,1H3/t16-,18+/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104700
PNG
(US8569311, 1-10)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H27FN2O2/c1-18-8-12-23(21-6-4-3-5-7-21)24(14-18)26(30)29-16-20(10-9-19(29)2)17-31-25-13-11-22(27)15-28-25/h3-8,11-15,19-20H,9-10,16-17H2,1-2H3/t19-,20-/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM120778
PNG
(US8710076, F-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2ccccc12 |r|
Show InChI InChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...

US Patent US8710076 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65DD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149487
PNG
(US8975261, I-31)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1C1=CCC(O)CC1 |r,t:23|
Show InChI InChI=1S/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/m1/s1
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 0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
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
Metabotropic glutamate receptor 3


(Homo sapiens (Human))		BDBM50202406
PNG
((+)-(1R,2R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]h...)
Show SMILES N[C@]1(CS(=O)[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C7H9NO5S/c8-7(6(11)12)1-14(13)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+,14?/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells

J Med Chem 50: 233-40 (2007)


Article DOI: 10.1021/jm060917u
BindingDB Entry DOI: 10.7270/Q21Z442N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))		BDBM50202406
PNG
((+)-(1R,2R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]h...)
Show SMILES N[C@]1(CS(=O)[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C7H9NO5S/c8-7(6(11)12)1-14(13)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+,14?/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells

J Med Chem 50: 233-40 (2007)


Article DOI: 10.1021/jm060917u
BindingDB Entry DOI: 10.7270/Q21Z442N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149485
PNG
(US8975261, I-36)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)c(C)nc1-c1cncc(OC)c1 |r|
Show InChI InChI=1S/C22H24N4O3/c1-13-14(2)26-22(21(25-13)15-7-18(28-4)10-23-9-15)29-12-16-8-19(16)20-6-5-17(27-3)11-24-20/h5-7,9-11,16,19H,8,12H2,1-4H3/t16-,19+/m1/s1
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 0.220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149475
PNG
(US8975261, LL3)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc2cccnc2cc1-c1cnn(CCO)c1 |r|
Show InChI InChI=1S/C23H23N5O3/c1-30-17-4-5-20(25-12-17)18-9-15(18)14-31-23-19(16-11-26-28(13-16)7-8-29)10-22-21(27-23)3-2-6-24-22/h2-6,10-13,15,18,29H,7-9,14H2,1H3/t15-,18+/m1/s1
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 0.230n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104689
PNG
(US8569311, A-9)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24FN5O2/c1-15-3-7-20(28-25-9-10-26-28)19(11-15)22(29)27-13-17(5-4-16(27)2)14-30-21-8-6-18(23)12-24-21/h3,6-12,16-17H,4-5,13-14H2,1-2H3/t16-,17-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104697
PNG
(US8569311, 1-1)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1nccs1 |r|
Show InChI InChI=1S/C23H24FN3O2S/c1-15-3-7-19(22-25-9-10-30-22)20(11-15)23(28)27-13-17(5-4-16(27)2)14-29-21-8-6-18(24)12-26-21/h3,6-12,16-17H,4-5,13-14H2,1-2H3/t16-,17-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50060938
PNG
(CHEMBL3394847)
Show SMILES COc1cnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c2ccccc12 |r|
Show InChI InChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay

Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149476
PNG
(US8975261, MM4)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C19H21N5O2/c1-12-20-9-17(14-7-22-24(2)10-14)19(23-12)26-11-13-6-16(13)18-5-4-15(25-3)8-21-18/h4-5,7-10,13,16H,6,11H2,1-3H3/t13-,16+/m1/s1
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 0.25n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))		BDBM177911
PNG
(US9120797, 10 | US9120797, 9)
Show SMILES CN(C)C1(CCC2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H29N3/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22/h3-11,25-26H,12-17H2,1-2H3
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 0.260 -54.7n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
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
Orexin receptor type 2


(Homo sapiens (Human))		BDBM120778
PNG
(US8710076, F-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2ccccc12 |r|
Show InChI InChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay

Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))		BDBM177903
PNG
(US9120797, 1 | US9120797, 2 | US9120797, 3)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H28N2O/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22/h3-11,25H,12-17H2,1-2H3
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US Patent
 0.300 -54.4n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay

Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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 0.310n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM149486
PNG
(US8975261, I-39)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1ncc(C)cc1-c1cnn2CCCc12 |r|
Show InChI InChI=1S/C22H24N4O2/c1-14-8-18(19-12-25-26-7-3-4-21(19)26)22(24-10-14)28-13-15-9-17(15)20-6-5-16(27-2)11-23-20/h5-6,8,10-12,15,17H,3-4,7,9,13H2,1-2H3/t15-,17+/m1/s1
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 0.340n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)		BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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 0.350n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex

J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
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


(Rattus norvegicus (Rat))		BDBM104701
PNG
(US8569311, 1-15)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ccccn1 |r|
Show InChI InChI=1S/C25H26FN3O2/c1-17-6-10-21(23-5-3-4-12-27-23)22(13-17)25(30)29-15-19(8-7-18(29)2)16-31-24-11-9-20(26)14-28-24/h3-6,9-14,18-19H,7-8,15-16H2,1-2H3/t18-,19-/m1/s1
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 0.350n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))		BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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 0.350n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.

J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM177911
PNG
(US9120797, 10 | US9120797, 9)
Show SMILES CN(C)C1(CCC2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H29N3/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22/h3-11,25-26H,12-17H2,1-2H3
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 0.360 -53.9n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
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
Prothrombin


(Homo sapiens (Human))		BDBM50113787
PNG
(CHEMBL81056 | S-(2-{2-[2-(4-Carbamimidoyl-phenoxy)...)
Show SMILES NC(=N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1
Show InChI InChI=1S/C25H38N4O4/c26-24(27)19-9-11-21(12-10-19)33-15-13-20-8-4-5-14-29(20)25(32)22(28-17-23(30)31)16-18-6-2-1-3-7-18/h9-12,18,20,22,28H,1-8,13-17H2,(H3,26,27)(H,30,31)/t20-,22+/m0/s1
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 0.370n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.

J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104698
PNG
(US8569311, 1-4)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C21H22FN5O2/c1-15-6-7-16(14-29-20-9-8-17(22)12-23-20)13-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1
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 0.370n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin/Hypocretin 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
Orexin/Hypocretin 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/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50060938
PNG
(CHEMBL3394847)
Show SMILES COc1cnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c2ccccc12 |r|
Show InChI InChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1
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 0.410n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R by radioligand displacement assay

Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM98538
PNG
(US8492392, T-1)
Show SMILES COC[C@H](C)Oc1nc(nc2CCN(Cc12)C(=O)c1ncn2ccccc12)-c1ccc(Cl)nc1 |r|
Show InChI InChI=1S/C24H23ClN6O3/c1-15(13-33-2)34-23-17-12-30(24(32)21-19-5-3-4-9-31(19)14-27-21)10-8-18(17)28-22(29-23)16-6-7-20(25)26-11-16/h3-7,9,11,14-15H,8,10,12-13H2,1-2H3/t15-/m0/s1
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 0.430 -53.5n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Fluorescence polarization assay: The compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hy...

US Patent US8492392 (2013)


BindingDB Entry DOI: 10.7270/Q2SN07M8
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318696
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/C23H23N7O/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/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m1/s1
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 0.470n/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


(Rattus norvegicus (Rat))		BDBM104703
PNG
(US8569311, 1-21)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1cn[nH]c1 |r|
Show InChI InChI=1S/C23H25FN4O2/c1-15-3-7-20(18-10-26-27-11-18)21(9-15)23(29)28-13-17(5-4-16(28)2)14-30-22-8-6-19(24)12-25-22/h3,6-12,16-17H,4-5,13-14H2,1-2H3,(H,26,27)/t16-,17-/m1/s1
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 0.480n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104699
PNG
(US8569311, 1-8)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C21H21F2N5O2/c1-14-2-3-15(13-30-20-7-5-17(23)11-24-20)12-27(14)21(29)18-10-16(22)4-6-19(18)28-25-8-9-26-28/h4-11,14-15H,2-3,12-13H2,1H3/t14-,15-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM177935
PNG
(US9120797, 33)
Show SMILES CC1Cc2c([nH]c3ccccc23)C2(CCC(CC2)(N(C)C)c2ccccc2)N1 |(-3.98,-3.6,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;-.9,-.93,;-.13,-2.26,;1.41,-2.26,;2.18,-.93,;1.41,.4,;-.13,.4,;3.27,.16,;4.75,-.24,;2.87,1.65,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,;-1.67,-2.26,)|
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 0.5 -53.1n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))		BDBM177935
PNG
(US9120797, 33)
Show SMILES CC1Cc2c([nH]c3ccccc23)C2(CCC(CC2)(N(C)C)c2ccccc2)N1 |(-3.98,-3.6,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;-.9,-.93,;-.13,-2.26,;1.41,-2.26,;2.18,-.93,;1.41,.4,;-.13,.4,;3.27,.16,;4.75,-.24,;2.87,1.65,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,;-1.67,-2.26,)|
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 0.5 -53.1n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104702
PNG
(US8569311, 1-19)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3/t15-,16-/m1/s1
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 0.530n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50113790
PNG
(CHEMBL84389 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCCC1
Show InChI InChI=1S/C25H45N5O4/c1-28(19-8-4-2-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-29(16-12-21)25(26)27/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32)/t20-,22-/m0/s1
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 0.530n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.

J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))		BDBM104690
PNG
(US8569311, B-3)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1cnccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-3-7-20(22-13-26-9-10-27-22)21(11-16)24(30)29-14-18(5-4-17(29)2)15-31-23-8-6-19(25)12-28-23/h3,6-13,17-18H,4-5,14-15H2,1-2H3/t17-,18-/m1/s1
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 0.540n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.

US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(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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 0.550n/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		3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))		BDBM120777
PNG
(US8710076, E-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccnc2c(F)cccc12 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-16-9-10-17(32-22-11-12-26-23-19(22)6-4-7-20(23)25)15-29(16)24(31)18-5-2-3-8-21(18)30-27-13-14-28-30/h2-8,11-14,16-17H,9-10,15H2,1H3/t16-,17-/m1/s1
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 0.550n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...

US Patent US8710076 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65DD
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(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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 0.550n/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		3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))		BDBM120779
PNG
(US8710076, H-4)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)Nc1nccc2ccccc12 |r|
Show InChI InChI=1S/C25H26N6O/c1-17-7-10-23(31-27-13-14-28-31)22(15-17)25(32)30-16-20(9-8-18(30)2)29-24-21-6-4-3-5-19(21)11-12-26-24/h3-7,10-15,18,20H,8-9,16H2,1-2H3,(H,26,29)/t18-,20-/m1/s1
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 0.560n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...

US Patent US8710076 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65DD
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50258741
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
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 0.590n/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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM177903
PNG
(US9120797, 1 | US9120797, 2 | US9120797, 3)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H28N2O/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22/h3-11,25H,12-17H2,1-2H3
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 0.600 -52.6n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM98540
PNG
(US8492392, 1-11)
Show SMILES CC(C)Oc1nc(nc2CCN(Cc12)C(=O)Nc1ccc(C)nc1)-c1ccc(Cl)nc1
Show InChI InChI=1S/C22H23ClN6O2/c1-13(2)31-21-17-12-29(22(30)26-16-6-4-14(3)24-11-16)9-8-18(17)27-20(28-21)15-5-7-19(23)25-10-15/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,30)
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 0.600 -52.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Fluorescence polarization assay: The compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hy...

US Patent US8492392 (2013)


BindingDB Entry DOI: 10.7270/Q2SN07M8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM177955
PNG
(US9120797, 53)
Show SMILES CN(C)C1(Cc2ccccc2)CCC2(CC1)NCCc1c2[nH]c2ccccc12 |(3.6,-.91,;2.11,-.51,;1.71,.98,;1.02,-1.6,;1.79,-2.93,;3.33,-2.93,;4.1,-4.26,;5.64,-4.26,;6.41,-2.93,;5.64,-1.6,;4.1,-1.6,;.25,-2.93,;-1.29,-2.93,;-2.06,-1.6,;-1.29,-.26,;.25,-.26,;-2.83,-2.93,;-4.37,-2.93,;-5.14,-1.6,;-4.37,-.26,;-2.83,-.26,;-2.35,1.2,;-3.6,2.11,;-3.76,3.64,;-5.17,4.26,;-6.41,3.36,;-6.25,1.83,;-4.84,1.2,)|
Show InChI InChI=1S/C25H31N3/c1-28(2)24(18-19-8-4-3-5-9-19)13-15-25(16-14-24)23-21(12-17-26-25)20-10-6-7-11-22(20)27-23/h3-11,26-27H,12-18H2,1-2H3
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 0.600 -52.6n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...

US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
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