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Compile Data Set for Download or QSAR

Found 654 hits with Last Name = 'stevens' and Initial = 'rc'   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50079527
PNG
((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...)
Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
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0.178n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting


J Med Chem 54: 8195-206 (2011)


Article DOI: 10.1021/jm2011589
BindingDB Entry DOI: 10.7270/Q2QF8T85
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50161512
PNG
(7-Phenyl-1-(5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl)...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nnc(o1)-c1ccccn1
Show InChI InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
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0.290n/an/an/an/an/an/a9.0n/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of FAAH (unknown origin) at pH 9


Bioorg Med Chem Lett 18: 5847-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.086
BindingDB Entry DOI: 10.7270/Q2GF0TBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342116
PNG
((S)-(1,3,4-oxadiazol-2-yl)(6-phenoxy-1,2,3,4-tetra...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1nnco1 |r|
Show InChI InChI=1S/C19H16N2O3/c22-18(19-21-20-12-23-19)15-7-6-14-11-17(9-8-13(14)10-15)24-16-4-2-1-3-5-16/h1-5,8-9,11-12,15H,6-7,10H2/t15-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)|
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
κ opioid receptor (KOR D138N)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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0.590 -52.7n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23078
PNG
(3-(4-phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C23H18N2O2/c26-21(23-25-16-22(27-23)20-8-4-5-15-24-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-10,12-13,15-16H,11,14H2
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0.75n/an/an/an/an/an/a9.0n/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of FAAH (unknown origin) at pH 9


Bioorg Med Chem Lett 18: 5847-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.086
BindingDB Entry DOI: 10.7270/Q2GF0TBV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342118
PNG
((S)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1nnc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H19N3O3/c28-22(24-27-26-23(30-24)21-8-4-5-13-25-21)18-10-9-17-15-20(12-11-16(17)14-18)29-19-6-2-1-3-7-19/h1-8,11-13,15,18H,9-10,14H2/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204496
PNG
(6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinamide |...)
Show SMILES NC(=O)c1cccc(n1)-c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C22H23N3O3/c23-21(27)18-13-8-12-17(25-18)20-15-24-22(28-20)19(26)14-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H2,23,27)
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1n/an/an/an/an/an/a9.0n/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of FAAH (unknown origin) at pH 9


Bioorg Med Chem Lett 18: 5847-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.086
BindingDB Entry DOI: 10.7270/Q2GF0TBV
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342064
PNG
((S)-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-c...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)C#N |r|
Show InChI InChI=1S/C21H16N2O3/c22-12-19-13-23-21(26-19)20(24)16-7-6-15-11-18(9-8-14(15)10-16)25-17-4-2-1-3-5-17/h1-5,8-9,11,13,16H,6-7,10H2/t16-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342104
PNG
((S)-(5-(benzyloxy)-2,3-dihydro-1H-inden-2-yl)(5-(p...)
Show SMILES O=C([C@H]1Cc2ccc(OCc3ccccc3)cc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O3/c28-24(25-27-15-23(30-25)22-8-4-5-11-26-22)20-12-18-9-10-21(14-19(18)13-20)29-16-17-6-2-1-3-7-17/h1-11,14-15,20H,12-13,16H2/t20-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342123
PNG
((R)-(1,3,4-oxadiazol-2-yl)(6-phenoxy-1,2,3,4-tetra...)
Show SMILES O=C([C@@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1nnco1 |r|
Show InChI InChI=1S/C19H16N2O3/c22-18(19-21-20-12-23-19)15-7-6-14-11-17(9-8-13(14)10-15)24-16-4-2-1-3-5-16/h1-5,8-9,11-12,15H,6-7,10H2/t15-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342117
PNG
((S)-methyl 5-(6-phenoxy-1,2,3,4-tetrahydronaphthal...)
Show SMILES COC(=O)c1nnc(o1)C(=O)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C21H18N2O5/c1-26-21(25)20-23-22-19(28-20)18(24)15-8-7-14-12-17(10-9-13(14)11-15)27-16-5-3-2-4-6-16/h2-6,9-10,12,15H,7-8,11H2,1H3/t15-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342124
PNG
((R)-methyl 5-(6-phenoxy-1,2,3,4-tetrahydronaphthal...)
Show SMILES COC(=O)c1nnc(o1)C(=O)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C21H18N2O5/c1-26-21(25)20-23-22-19(28-20)18(24)15-8-7-14-12-17(10-9-13(14)11-15)27-16-5-3-2-4-6-16/h2-6,9-10,12,15H,7-8,11H2,1H3/t15-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342096
PNG
((S)-(5-phenyl-2,3-dihydro-1H-inden-2-yl)(5-(pyridi...)
Show SMILES O=C([C@H]1Cc2ccc(cc2C1)-c1ccccc1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O2/c27-23(24-26-15-22(28-24)21-8-4-5-11-25-21)20-13-18-10-9-17(12-19(18)14-20)16-6-2-1-3-7-16/h1-12,15,20H,13-14H2/t20-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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2.09n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting


J Med Chem 54: 8195-206 (2011)


Article DOI: 10.1021/jm2011589
BindingDB Entry DOI: 10.7270/Q2QF8T85
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342100
PNG
((S)-(5-phenoxy-2,3-dihydro-1H-inden-2-yl)(5-(pyrid...)
Show SMILES O=C([C@H]1Cc2ccc(Oc3ccccc3)cc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O3/c27-23(24-26-15-22(29-24)21-8-4-5-11-25-21)18-12-16-9-10-20(14-17(16)13-18)28-19-6-2-1-3-7-19/h1-11,14-15,18H,12-13H2/t18-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K227A)


(Homo sapiens (Human))
BDBM214798
PNG
(Dynorphin A (1-17) | YGGFLRRIRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/s2
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2.20 -49.4n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342062
PNG
((S)-oxazol-2-yl(6-phenoxy-1,2,3,4-tetrahydronaphth...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1ncco1 |r|
Show InChI InChI=1S/C20H17NO3/c22-19(20-21-10-11-23-20)16-7-6-15-13-18(9-8-14(15)12-16)24-17-4-2-1-3-5-17/h1-5,8-11,13,16H,6-7,12H2/t16-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342066
PNG
((S)-methyl 6-(2-(6-phenoxy-1,2,3,4-tetrahydronapht...)
Show SMILES COC(=O)c1cccc(n1)-c1cnc(o1)C(=O)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C27H22N2O5/c1-32-27(31)23-9-5-8-22(29-23)24-16-28-26(34-24)25(30)19-11-10-18-15-21(13-12-17(18)14-19)33-20-6-3-2-4-7-20/h2-9,12-13,15-16,19H,10-11,14H2,1H3/t19-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50364061
PNG
(CHEMBL1950652)
Show SMILES CCn1nnnc1[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C21H26N10O4/c1-2-31-19(27-28-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-18(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human A2A adenosine receptor expressed in CHO cells


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K227A)


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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2.5 -49.1n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342069
PNG
((S)-methyl 2-(6-(benzyloxy)-1,2,3,4-tetrahydronaph...)
Show SMILES COC(=O)c1cnc(o1)C(=O)[C@H]1CCc2cc(OCc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C23H21NO5/c1-27-23(26)20-13-24-22(29-20)21(25)18-8-7-17-12-19(10-9-16(17)11-18)28-14-15-5-3-2-4-6-15/h2-6,9-10,12-13,18H,7-8,11,14H2,1H3/t18-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50157122
PNG
((Z)-1-(5-(pyridin-2-yl)oxazol-2-yl)octadec-9-en-1-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(29)26-28-22-25(30-26)23-19-17-18-21-27-23/h9-10,17-19,21-22H,2-8,11-16,20H2,1H3/b10-9-
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3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 53: 230-40 (2010)


Article DOI: 10.1021/jm9012196
BindingDB Entry DOI: 10.7270/Q2FN168N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342070
PNG
((S)-2-(6-(benzyloxy)-1,2,3,4-tetrahydronaphthalene...)
Show SMILES O=C([C@H]1CCc2cc(OCc3ccccc3)ccc2C1)c1ncc(o1)C#N |r|
Show InChI InChI=1S/C22H18N2O3/c23-12-20-13-24-22(27-20)21(25)18-7-6-17-11-19(9-8-16(17)10-18)26-14-15-4-2-1-3-5-15/h1-5,8-9,11,13,18H,6-7,10,14H2/t18-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342071
PNG
((S)-(6-(benzyloxy)-1,2,3,4-tetrahydronaphthalen-2-...)
Show SMILES O=C([C@H]1CCc2cc(OCc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C26H22N2O3/c29-25(26-28-16-24(31-26)23-8-4-5-13-27-23)21-10-9-20-15-22(12-11-19(20)14-21)30-17-18-6-2-1-3-7-18/h1-8,11-13,15-16,21H,9-10,14,17H2/t21-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
κ opioid receptor (KOR L212A)


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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3.30 -48.4n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342058
PNG
((S)-2-(6-phenyl-1,2,3,4-tetrahydronaphthalene-2-ca...)
Show SMILES O=C([C@H]1CCc2cc(ccc2C1)-c1ccccc1)c1ncc(o1)C#N |r|
Show InChI InChI=1S/C21H16N2O2/c22-12-19-13-23-21(25-19)20(24)18-9-8-16-10-15(6-7-17(16)11-18)14-4-2-1-3-5-14/h1-7,10,13,18H,8-9,11H2/t18-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
κ opioid receptor (KOR D138A)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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3.5 -48.3n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50364044
PNG
(CHEMBL260203)
Show SMILES Nc1nc(OCCc2cccc3ccccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H23N5O5/c23-19-16-20(27(11-24-16)21-18(30)17(29)15(10-28)32-21)26-22(25-19)31-9-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15,17-18,21,28-30H,8-10H2,(H2,23,25,26)/t15-,17-,18-,21-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
κ opioid receptor (KOR I294A)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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3.90 -48.0n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
κ opioid receptor (KOR D138N)


(Homo sapiens (Human))
BDBM214799
PNG
(1xx)
Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl |r,c:12|
Show InChI InChI=1/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/s2
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4 -47.9n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50316212
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1 |r|
Show InChI InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
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4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342093
PNG
((S)-(6-(benzyloxy)-1,2,3,4-tetrahydronaphthalen-2-...)
Show SMILES Ic1cnc(o1)C(=O)[C@H]1CCc2cc(OCc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C21H18INO3/c22-19-12-23-21(26-19)20(24)17-7-6-16-11-18(9-8-15(16)10-17)25-13-14-4-2-1-3-5-14/h1-5,8-9,11-12,17H,6-7,10,13H2/t17-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342065
PNG
((S)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19H,9-10,14H2/t19-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50342065
PNG
((S)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19H,9-10,14H2/t19-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K227A)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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4.40 -47.7n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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4.70n/an/an/an/an/an/a9.0n/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of FAAH (unknown origin) at pH 9


Bioorg Med Chem Lett 18: 5847-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.086
BindingDB Entry DOI: 10.7270/Q2GF0TBV
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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4.70n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 53: 230-40 (2010)


Article DOI: 10.1021/jm9012196
BindingDB Entry DOI: 10.7270/Q2FN168N
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K200A)


(Homo sapiens (Human))
BDBM214798
PNG
(Dynorphin A (1-17) | YGGFLRRIRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/s2
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4.80 -47.5n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342063
PNG
((S)-methyl 2-(6-phenoxy-1,2,3,4-tetrahydronaphthal...)
Show SMILES COC(=O)c1cnc(o1)C(=O)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C22H19NO5/c1-26-22(25)19-13-23-21(28-19)20(24)16-8-7-15-12-18(10-9-14(15)11-16)27-17-5-3-2-4-6-17/h2-6,9-10,12-13,16H,7-8,11H2,1H3/t16-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
κ opioid receptor (KOR L212A)


(Homo sapiens (Human))
BDBM214798
PNG
(Dynorphin A (1-17) | YGGFLRRIRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/s2
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5.40 -47.2n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1 |r|
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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5.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50364060
PNG
(CHEMBL1950647)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCN)cc3)nc12 |r|
Show InChI InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1
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5.73n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342105
PNG
((S)-methyl 6-(2-(5-(benzyloxy)-2,3-dihydro-1H-inde...)
Show SMILES COC(=O)c1cccc(n1)-c1cnc(o1)C(=O)[C@H]1Cc2ccc(OCc3ccccc3)cc2C1 |r|
Show InChI InChI=1S/C27H22N2O5/c1-32-27(31)23-9-5-8-22(29-23)24-15-28-26(34-24)25(30)20-12-18-10-11-21(14-19(18)13-20)33-16-17-6-3-2-4-7-17/h2-11,14-15,20H,12-13,16H2,1H3/t20-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50342068
PNG
((S)-(6-(benzyloxy)-1,2,3,4-tetrahydronaphthalen-2-...)
Show SMILES O=C([C@H]1CCc2cc(OCc3ccccc3)ccc2C1)c1ncco1 |r|
Show InChI InChI=1S/C21H19NO3/c23-20(21-22-10-11-24-21)18-7-6-17-13-19(9-8-16(17)12-18)25-14-15-4-2-1-3-5-15/h1-5,8-11,13,18H,6-7,12,14H2/t18-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion


J Med Chem 54: 2805-22 (2011)


Article DOI: 10.1021/jm101597x
BindingDB Entry DOI: 10.7270/Q2ZK5H08
More data for this
Ligand-Target Pair
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