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Compile Data Set for Download or QSAR

Found 3125 hits with Last Name = 'pau' and Initial = 'a'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200169
PNG
(6-methyl-1-(2',4'-dichlorophenyl)-N-piperidin-1-yl...)
Show SMILES Cc1ccc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCC2)c1
Show InChI InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)
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0.0370n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
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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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.280n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from CB2 receptor (unknown origin)


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM202473
PNG
(US9546152, example 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r|
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0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233292
PNG
(CHEMBL4062167)
Show SMILES COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
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0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM294306
PNG
(US9586950, 1)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
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0.5n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50000984
PNG
(CHEMBL3235265)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1cccc(CO)c1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50000984
PNG
(CHEMBL3235265)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1cccc(CO)c1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233294
PNG
(CHEMBL4079757)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1nc(NC(C)=O)ccc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
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0.600n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205109
PNG
(2-({(3r,6r)-1-[(2- ethoxyphenyl)carbonyl]-6- methy...)
Show SMILES CCOc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc(C#N)c1C |r|
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0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233290
PNG
(CHEMBL4080670)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(NC(C)=O)ncc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
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0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205106
PNG
(2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r|
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0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205158
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2- (trifluorome...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1OC(F)(F)F)Oc1nccc(C#N)c1C |r|
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0.800n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233293
PNG
(CHEMBL4096735)
Show SMILES COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
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0.800n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM317559
PNG
(2-(((3R,6R)-1-(2-(2H-1,2,3-Triazol-2-yl)benzoyl)-6...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1cc(ccn1)C#N
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0.900n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138133
PNG
(US8871783, 19)
Show SMILES O=C(N[C@@H](Cc1ccc(s1)-c1ccc2C(=O)OCc2c1)C#N)[C@H]1N[C@@H]2CC[C@H]1C2 |r|
Show InChI InChI=1/C22H21N3O3S/c23-10-16(25-21(26)20-13-1-3-15(8-13)24-20)9-17-4-6-19(29-17)12-2-5-18-14(7-12)11-28-22(18)27/h2,4-7,13,15-16,20,24H,1,3,8-9,11H2,(H,25,26)/t13-,15+,16-,20-/s2
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US Patent
0.900 -51.6n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
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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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29864
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 26)
Show SMILES Nc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
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<1<-50.9n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50000985
PNG
(CHEMBL3235253)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H22FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,7,9-14,17-18H,4-5,15H2,1-2H3/t17-,18+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50000985
PNG
(CHEMBL3235253)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H22FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,7,9-14,17-18H,4-5,15H2,1-2H3/t17-,18+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50058435
PNG
(CHEMBL3331463)
Show SMILES Cc1cc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCCC2)s1
Show InChI InChI=1S/C22H22Cl2N4OS/c1-13-10-15-19(30-13)12-16-20(22(29)26-27-8-4-2-3-5-9-27)25-28(21(15)16)18-7-6-14(23)11-17(18)24/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,26,29)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting


Eur J Med Chem 85: 747-57 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.042
BindingDB Entry DOI: 10.7270/Q2X068Q0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM203999
PNG
(2-{[(3r,6r)-1-{[4-methoxy-2- (2h-1,2,3-triazol-2- ...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(c1)-n1nccn1 |r|
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50073839
PNG
(CHEMBL283066 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H42N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,25,27,31H,11-12,19-24H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/t27-,31-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant matrix metalloprotease-3 (MMP-3)


Bioorg Med Chem Lett 9: 127-32 (1999)


BindingDB Entry DOI: 10.7270/Q2JD4VZ4
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM97406
PNG
(Orexin receptor antagonist 1 | US20130102619, 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C21H20N6O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205170
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc(C#N)c1C |r|
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1.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316475
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(ccn1)C#N
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1.70n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29863
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 25)
Show SMILES CC(C)c1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H19N3O2S/c1-15(2)20-4-3-5-21(23-20)24-27(25,26)19-12-10-18(11-13-19)17-8-6-16(14-22)7-9-17/h3-13,15H,1-2H3,(H,23,24)
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1.70 -49.6n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM203419
PNG
(2-({(3r,6r)-1-[(2-cyclopropyl- 6-methoxypyridin-3-...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)C1CC1 |r|
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1.70n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29862
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 24)
Show SMILES O=S(=O)(Nc1cccc(n1)C1CC1)c1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H17N3O2S/c22-14-15-4-6-16(7-5-15)17-10-12-19(13-11-17)27(25,26)24-21-3-1-2-20(23-21)18-8-9-18/h1-7,10-13,18H,8-9H2,(H,23,24)
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1.90 -49.3n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205221
PNG
(US9546152, example 84)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(SC)n1 |r|
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2n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138118
PNG
(US8871783, 4)
Show SMILES CN1C(=O)C(=O)c2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)s1 |r|
Show InChI InChI=1/C23H22N4O3S/c1-27-18-9-12(3-6-17(18)21(28)23(27)30)19-7-5-16(31-19)10-15(11-24)26-22(29)20-13-2-4-14(8-13)25-20/h3,5-7,9,13-15,20,25H,2,4,8,10H2,1H3,(H,26,29)/t13-,14+,15-,20-/s2
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US Patent
2.10 -49.5n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138136
PNG
(US8871783, 22)
Show SMILES CN1C(=O)Cc2ccc(cc12)-c1cc(F)c(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)s1 |r|
Show InChI InChI=1/C23H23FN4O2S/c1-28-18-7-13(3-2-12(18)8-21(28)29)19-10-17(24)20(31-19)9-16(11-25)27-23(30)22-14-4-5-15(6-14)26-22/h2-3,7,10,14-16,22,26H,4-6,8-9H2,1H3,(H,27,30)/t14-,15+,16?,22-/s2
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2.20 -49.4n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C |r|
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2.20n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50058436
PNG
(CHEMBL3331464)
Show SMILES Cc1cc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCC2)s1
Show InChI InChI=1S/C21H20Cl2N4OS/c1-12-9-14-18(29-12)11-15-19(21(28)25-26-7-3-2-4-8-26)24-27(20(14)15)17-6-5-13(22)10-16(17)23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,25,28)
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting


Eur J Med Chem 85: 747-57 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.042
BindingDB Entry DOI: 10.7270/Q2X068Q0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50020597
PNG
(CHEMBL3290447)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c3ccc(C)cc3oc12 |r|
Show InChI InChI=1S/C27H29Cl2N3O2/c1-14(2)18-8-5-15(3)11-21(18)30-27(33)24-26-25(19-9-6-16(4)12-23(19)34-26)32(31-24)22-10-7-17(28)13-20(22)29/h6-7,9-10,12-15,18,21H,5,8,11H2,1-4H3,(H,30,33)/t15-,18+,21-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50058437
PNG
(CHEMBL3329245)
Show SMILES Cc1csc2Cc3c(nn(Cc4ccc(C)cc4)c3-c12)C(=O)NC1[C@@]2(C)CCC(C2)C1(C)C |r,TLB:22:23:29:27.26|
Show InChI InChI=1/C28H33N3OS/c1-16-6-8-18(9-7-16)14-31-24-20(12-21-22(24)17(2)15-33-21)23(30-31)25(32)29-26-27(3,4)19-10-11-28(26,5)13-19/h6-9,15,19,26H,10-14H2,1-5H3,(H,29,32)/t19?,26?,28-/s2
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting


Eur J Med Chem 85: 747-57 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.042
BindingDB Entry DOI: 10.7270/Q2X068Q0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50020600
PNG
(CHEMBL3290450)
Show SMILES Cc1ccc2c(c1)oc1c(nn(-c3ccc(Cl)cc3Cl)c21)C(=O)N[C@H]1C2(C)CCC(C2)C1(C)C |r|
Show InChI InChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-23-21(31-32(22(17)23)19-8-6-16(28)12-18(19)29)24(33)30-25-26(2,3)15-9-10-27(25,4)13-15/h5-8,11-12,15,25H,9-10,13H2,1-4H3,(H,30,33)/t15?,25-,27?/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233291
PNG
(CHEMBL4099612)
Show SMILES COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
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2.5n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205156
PNG
(3-methyl-2-({(3r,6r)-6- methyl-1-[(2-phenylpyridin...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccnc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
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2.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50058438
PNG
(CHEMBL3329244)
Show SMILES CC(C)[C@H]1CC[C@H](C)CC1NC(=O)c1nn(Cc2ccc(C)cc2)c-2c1Cc1scc(C)c-21 |r|
Show InChI InChI=1/C28H35N3OS/c1-16(2)21-11-8-18(4)12-23(21)29-28(32)26-22-13-24-25(19(5)15-33-24)27(22)31(30-26)14-20-9-6-17(3)7-10-20/h6-7,9-10,15-16,18,21,23H,8,11-14H2,1-5H3,(H,29,32)/t18-,21+,23?/s2
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2.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting


Eur J Med Chem 85: 747-57 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.042
BindingDB Entry DOI: 10.7270/Q2X068Q0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138137
PNG
(US8871783, 23)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)s1 |r|
Show InChI InChI=1/C25H31N5O3S2/c1-29-10-12-30(13-11-29)35(32,33)22-7-3-17(4-8-22)23-9-6-21(34-23)15-20(16-26)28-25(31)24-18-2-5-19(14-18)27-24/h3-4,6-9,18-20,24,27H,2,5,10-15H2,1H3,(H,28,31)/t18-,19+,20-,24-/s2
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US Patent
2.90 -48.7n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50000987
PNG
(CHEMBL3235251)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)\C=C\c1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H24FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,6-14,17-18H,4-5,15H2,1-2H3/b8-6+/t17-,18+/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM202595
PNG
(US9546152, example 2)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1
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3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205107
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2- (trifluorome...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C(F)(F)F)Oc1nccc(C#N)c1C |r|
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3.10n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138117
PNG
(US8871783, 3)
Show SMILES CN1C(=O)Cc2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)s1 |r|
Show InChI InChI=1/C23H24N4O2S/c1-27-19-9-14(3-2-13(19)10-21(27)28)20-7-6-18(30-20)11-17(12-24)26-23(29)22-15-4-5-16(8-15)25-22/h2-3,6-7,9,15-17,22,25H,4-5,8,10-11H2,1H3,(H,26,29)/t15-,16+,17-,22-/s2
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3.20 -48.5n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM205120
PNG
(3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r|
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3.40n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1364-1370 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50020599
PNG
(CHEMBL3290449)
Show SMILES Cc1ccc2c(c1)oc1c(nn(-c3ccc(Cl)cc3Cl)c21)C(=O)N[C@H]1CC2CC[C@]1(C)C2(C)C |r|
Show InChI InChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-24-22(31-32(23(17)24)19-8-6-16(28)13-18(19)29)25(33)30-21-12-15-9-10-27(21,4)26(15,2)3/h5-8,11,13,15,21H,9-10,12H2,1-4H3,(H,30,33)/t15?,21-,27-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM138135
PNG
(US8871783, 21)
Show SMILES CN1C(=O)Cc2ccc(cc12)-c1sc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1Br |r|
Show InChI InChI=1/C23H22BrFN4O2S/c1-29-16-7-13(3-2-11(16)8-18(29)30)22-19(24)20(25)17(32-22)9-15(10-26)28-23(31)21-12-4-5-14(6-12)27-21/h2-3,7,12,14-15,21,27H,4-6,8-9H2,1H3,(H,28,31)/t12-,14+,15?,21-/s2
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3.60 -48.2n/an/an/an/an/a6.025



Boehringer Ingelheim International GmBh

US Patent


Assay Description
The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4,...


US Patent US8871783 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XF1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50020598
PNG
(CHEMBL3290448)
Show SMILES C[C@@H]1C2CC(C[C@H]1NC(=O)c1nn(-c3ccc(Cl)cc3Cl)c3c1oc1cc(C)ccc31)C2(C)C |r|
Show InChI InChI=1S/C27H27Cl2N3O2/c1-13-5-7-17-22(9-13)34-25-23(31-32(24(17)25)21-8-6-16(28)12-19(21)29)26(33)30-20-11-15-10-18(14(20)2)27(15,3)4/h5-9,12,14-15,18,20H,10-11H2,1-4H3,(H,30,33)/t14-,15?,18?,20-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis


Eur J Med Chem 82: 281-92 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.055
BindingDB Entry DOI: 10.7270/Q2D2206G
More data for this
Ligand-Target Pair
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