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Compile Data Set for Download or QSAR

Found 1178 hits with Last Name = 'tong' and Initial = 'v'   
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
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50089636
PNG
(CHEMBL3578271)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nc2cc(Cl)ccc2[nH]1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C25H19ClFN3O3/c1-15(17-7-10-19(27)11-8-17)30-23(31)25(33-24(30)32,14-16-5-3-2-4-6-16)22-28-20-12-9-18(26)13-21(20)29-22/h2-13,15H,14H2,1H3,(H,28,29)/t15-,25-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)


ACS Med Chem Lett 6: 461-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00010
BindingDB Entry DOI: 10.7270/Q21J9CH4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263229
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4...)
Show SMILES OC(=O)c1cc(cc2ccccc12)N1CCN(CC1)C(=O)c1cn(c(n1)-c1ccc(F)cc1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263230
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(2...)
Show SMILES Cc1ccc(-c2nc(cn2-c2ccc3OCCOc3c2)C(=O)N2CCN(CC2)c2cc(C(O)=O)c3ccccc3c2)c(F)c1
Show InChI InChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245187
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylpheny...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263227
PNG
(3-(4-(2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)-1H...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C33H28F2N4O4/c1-2-43-25-8-5-7-23(18-25)39-20-30(36-31(39)27-11-10-22(34)17-29(27)35)32(40)38-14-12-37(13-15-38)24-16-21-6-3-4-9-26(21)28(19-24)33(41)42/h3-11,16-20H,2,12-15H2,1H3,(H,41,42)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263226
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imi...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C33H29FN4O4/c1-2-42-27-8-5-7-25(19-27)38-21-30(35-31(38)22-10-12-24(34)13-11-22)32(39)37-16-14-36(15-17-37)26-18-23-6-3-4-9-28(23)29(20-26)33(40)41/h3-13,18-21H,2,14-17H2,1H3,(H,40,41)
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245180
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263225
PNG
((1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4-fluo...)
Show SMILES Fc1ccc(cc1)-c1nc(cn1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C31H26FN5O3/c32-23-7-5-21(6-8-23)30-34-27(20-37(30)24-9-10-28-29(18-24)40-16-15-39-28)31(38)36-13-11-35(12-14-36)25-17-22-3-1-2-4-26(22)33-19-25/h1-10,17-20H,11-16H2
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262862
PNG
(3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4...)
Show SMILES COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C33H30N4O4/c1-22-10-12-23(13-11-22)31-34-30(21-37(31)25-7-5-8-27(19-25)41-2)32(38)36-16-14-35(15-17-36)26-18-24-6-3-4-9-28(24)29(20-26)33(39)40/h3-13,18-21H,14-17H2,1-2H3,(H,39,40)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263228
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-...)
Show SMILES Cc1ccc(cc1)-c1nc(cn1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H30N4O5/c1-22-6-8-23(9-7-22)32-35-29(21-38(32)25-10-11-30-31(20-25)43-17-16-42-30)33(39)37-14-12-36(13-15-37)26-18-24-4-2-3-5-27(24)28(19-26)34(40)41/h2-11,18-21H,12-17H2,1H3,(H,40,41)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362418
PNG
(CHEMBL1938418)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccc(F)cc2o1 |r|
Show InChI InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362419
PNG
(CHEMBL1940544)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2cc(F)ccc2o1 |r|
Show InChI InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-19-24(34)5-10-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263186
PNG
((1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl...)
Show SMILES Cc1ccc(cc1)-c1nc(cn1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C32H29N5O3/c1-22-6-8-23(9-7-22)31-34-28(21-37(31)25-10-11-29-30(19-25)40-17-16-39-29)32(38)36-14-12-35(13-15-36)26-18-24-4-2-3-5-27(24)33-20-26/h2-11,18-21H,12-17H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263185
PNG
((1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C32H30FN5O2/c1-3-40-26-9-6-8-24(19-26)38-21-30(35-31(38)27-12-11-22(2)17-28(27)33)32(39)37-15-13-36(14-16-37)25-18-23-7-4-5-10-29(23)34-20-25/h4-12,17-21H,3,13-16H2,1-2H3
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362420
PNG
(CHEMBL1940540)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H38N4O2S2/c1-39-26-10-7-24(8-11-26)33(14-4-15-33)35-25-9-12-27(28(21-25)23-13-20-40-22-23)31(38)36-16-18-37(19-17-36)32-34-29-5-2-3-6-30(29)41-32/h2-3,5-8,10-11,13,20,22,25,27-28,35H,4,9,12,14-19,21H2,1H3/t25-,27+,28-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362417
PNG
(CHEMBL1940545)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccc(F)cc2[nH]1 |r|
Show InChI InChI=1S/C33H38FN5O2S/c1-41-26-7-3-23(4-8-26)33(12-2-13-33)37-25-6-9-27(28(20-25)22-11-18-42-21-22)31(40)38-14-16-39(17-15-38)32-35-29-10-5-24(34)19-30(29)36-32/h3-5,7-8,10-11,18-19,21,25,27-28,37H,2,6,9,12-17,20H2,1H3,(H,35,36)/t25-,27+,28-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262973
PNG
((1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl...)
Show SMILES Cc1ccc(cc1)-c1nc(cn1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C33H30N4O3/c1-23-6-8-25(9-7-23)32-34-29(22-37(32)28-12-13-30-31(21-28)40-19-18-39-30)33(38)36-16-14-35(15-17-36)27-11-10-24-4-2-3-5-26(24)20-27/h2-13,20-22H,14-19H2,1H3
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n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362409
PNG
(CHEMBL1940543)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2cc(C)ccc2o1 |r|
Show InChI InChI=1S/C34H40N4O3S/c1-23-4-11-31-30(20-23)35-33(41-31)38-17-15-37(16-18-38)32(39)28-10-7-26(21-29(28)24-12-19-42-22-24)36-34(13-3-14-34)25-5-8-27(40-2)9-6-25/h4-6,8-9,11-12,19-20,22,26,28-29,36H,3,7,10,13-18,21H2,1-2H3/t26-,28+,29-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245193
PNG
((1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol-4-yl)(4-...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C32H31N5O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27/h4-14,19-22H,3,15-18H2,1-2H3
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n/an/a 0.450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263139
PNG
((1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C33H31FN4O2/c1-3-40-28-10-6-9-27(21-28)38-22-31(35-32(38)29-14-11-23(2)19-30(29)34)33(39)37-17-15-36(16-18-37)26-13-12-24-7-4-5-8-25(24)20-26/h4-14,19-22H,3,15-18H2,1-2H3
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n/an/a 0.560n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263184
PNG
((1-(3-ethoxyphenyl)-2-(2-fluorophenyl)-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccccc1F)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C31H28FN5O2/c1-2-39-25-10-7-9-23(19-25)37-21-29(34-30(37)26-11-4-5-12-27(26)32)31(38)36-16-14-35(15-17-36)24-18-22-8-3-6-13-28(22)33-20-24/h3-13,18-21H,2,14-17H2,1H3
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n/an/a 0.570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263140
PNG
((1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C31H28FN5O2/c1-2-39-27-8-5-7-25(19-27)37-21-29(34-30(37)22-10-12-24(32)13-11-22)31(38)36-16-14-35(15-17-36)26-18-23-6-3-4-9-28(23)33-20-26/h3-13,18-21H,2,14-17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362417
PNG
(CHEMBL1940545)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccc(F)cc2[nH]1 |r|
Show InChI InChI=1S/C33H38FN5O2S/c1-41-26-7-3-23(4-8-26)33(12-2-13-33)37-25-6-9-27(28(20-25)22-11-18-42-21-22)31(40)38-14-16-39(17-15-38)32-35-29-10-5-24(34)19-30(29)36-32/h3-5,7-8,10-11,18-19,21,25,27-28,37H,2,6,9,12-17,20H2,1H3,(H,35,36)/t25-,27+,28-/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by...


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362414
PNG
(CHEMBL1940537)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C33H38N4O3S/c1-39-26-10-7-24(8-11-26)33(14-4-15-33)35-25-9-12-27(28(21-25)23-13-20-41-22-23)31(38)36-16-18-37(19-17-36)32-34-29-5-2-3-6-30(29)40-32/h2-3,5-8,10-11,13,20,22,25,27-28,35H,4,9,12,14-19,21H2,1H3/t25-,27+,28-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362419
PNG
(CHEMBL1940544)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2cc(F)ccc2o1 |r|
Show InChI InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-19-24(34)5-10-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
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n/an/a 0.860n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by...


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268435
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-ylamino)-4-oxo-N-((...)
Show SMILES Cn1nccc1Nc1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-31-25(9-12-28-31)29-19-7-8-24-21(15-19)23(33)17-27(35-24)10-13-32(14-11-27)26(34)30-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22,29H,10-11,13-14,16-17H2,1H3,(H,30,34)/t20-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50295535
PNG
(1-butyl-N-(2,3-dimethoxybenzyl)-2-(3,4,5-trimethox...)
Show SMILES CCCCn1c(nc2cc(ccc12)C(=O)NCc1cccc(OC)c1OC)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H35N3O6/c1-7-8-14-33-23-13-12-19(30(34)31-18-20-10-9-11-24(35-2)27(20)38-5)15-22(23)32-29(33)21-16-25(36-3)28(39-6)26(17-21)37-4/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,31,34)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid


J Med Chem 52: 5009-12 (2010)


Article DOI: 10.1021/jm900725r
BindingDB Entry DOI: 10.7270/Q2TX3G8W
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310818
PNG
(3-methyl-3-phenyl-N-((1S,2R)-2-phenylcyclopropyl)p...)
Show SMILES CC1(CCCN(C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N2O/c1-22(18-11-6-3-7-12-18)13-8-14-24(16-22)21(25)23-20-15-19(20)17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,23,25)/t19-,20+,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310799
PNG
(CHEMBL1078265 | N-(4-chlorophenethyl)-3-methyl-3-p...)
Show SMILES CC1(CCCN(C1)C(=O)NCCc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C21H25ClN2O/c1-21(18-6-3-2-4-7-18)13-5-15-24(16-21)20(25)23-14-12-17-8-10-19(22)11-9-17/h2-4,6-11H,5,12-16H2,1H3,(H,23,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310797
PNG
(3-methyl-3-phenyl-N-(4-(pyridin-2-yl)benzyl)piperi...)
Show SMILES CC1(CCCN(C1)C(=O)NCc1ccc(cc1)-c1ccccn1)c1ccccc1
Show InChI InChI=1S/C25H27N3O/c1-25(22-8-3-2-4-9-22)15-7-17-28(19-25)24(29)27-18-20-11-13-21(14-12-20)23-10-5-6-16-26-23/h2-6,8-14,16H,7,15,17-19H2,1H3,(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263104
PNG
((2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)-1H-imid...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1F)C(=O)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C32H28F2N4O2/c1-2-40-27-9-5-8-26(20-27)38-21-30(35-31(38)28-13-11-24(33)19-29(28)34)32(39)37-16-14-36(15-17-37)25-12-10-22-6-3-4-7-23(22)18-25/h3-13,18-21H,2,14-17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310792
PNG
(CHEMBL1079290 | N-(4-chlorophenyl)-3-(2-hydroxyeth...)
Show SMILES OCCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C20H23ClN2O2/c21-17-7-9-18(10-8-17)22-19(25)23-13-4-11-20(15-23,12-14-24)16-5-2-1-3-6-16/h1-3,5-10,24H,4,11-15H2,(H,22,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310787
PNG
(CHEMBL1079360 | N-(4-chlorophenyl)-3-methyl-3-phen...)
Show SMILES CC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C19H21ClN2O/c1-19(15-6-3-2-4-7-15)12-5-13-22(14-19)18(23)21-17-10-8-16(20)9-11-17/h2-4,6-11H,5,12-14H2,1H3,(H,21,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268321
PNG
(6-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl)...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CCc2c1 |r|
Show InChI InChI=1S/C24H28N2O4S/c1-31(28,29)19-7-8-22-18(15-19)9-10-24(30-22)11-13-26(14-12-24)23(27)25-21-16-20(21)17-5-3-2-4-6-17/h2-8,15,20-21H,9-14,16H2,1H3,(H,25,27)/t20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268320
PNG
((+/-)-6-fluoro-N-((trans)-2-phenylcyclopropyl)spir...)
Show SMILES Fc1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CCc2c1 |r|
Show InChI InChI=1S/C23H25FN2O2/c24-18-6-7-21-17(14-18)8-9-23(28-21)10-12-26(13-11-23)22(27)25-20-15-19(20)16-4-2-1-3-5-16/h1-7,14,19-20H,8-13,15H2,(H,25,27)/t19-,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268381
PNG
(4-oxo-N-((trans)-2-phenylcyclopropyl)-6-(pyridin-4...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1cc(ccc1O2)-c1ccncc1 |r|
Show InChI InChI=1S/C28H27N3O3/c32-25-18-28(34-26-7-6-21(16-23(25)26)19-8-12-29-13-9-19)10-14-31(15-11-28)27(33)30-24-17-22(24)20-4-2-1-3-5-20/h1-9,12-13,16,22,24H,10-11,14-15,17-18H2,(H,30,33)/t22-,24+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268440
PNG
(2-(2,4-dichlorophenyl)-1-(6-(methylsulfonyl)spiro[...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCN(CC3)C(=O)Cc3ccc(Cl)cc3Cl)CCc2c1
Show InChI InChI=1S/C22H23Cl2NO4S/c1-30(27,28)18-4-5-20-16(12-18)6-7-22(29-20)8-10-25(11-9-22)21(26)13-15-2-3-17(23)14-19(15)24/h2-5,12,14H,6-11,13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268384
PNG
(CHEMBL522211 | N-((trans)-2-phenylcyclopropyl)-3',...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CCc1ncccc1O2 |r|
Show InChI InChI=1S/C22H25N3O2/c26-21(24-19-15-17(19)16-5-2-1-3-6-16)25-13-10-22(11-14-25)9-8-18-20(27-22)7-4-12-23-18/h1-7,12,17,19H,8-11,13-15H2,(H,24,26)/t17-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268440
PNG
(2-(2,4-dichlorophenyl)-1-(6-(methylsulfonyl)spiro[...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCN(CC3)C(=O)Cc3ccc(Cl)cc3Cl)CCc2c1
Show InChI InChI=1S/C22H23Cl2NO4S/c1-30(27,28)18-4-5-20-16(12-18)6-7-22(29-20)8-10-25(11-9-22)21(26)13-15-2-3-17(23)14-19(15)24/h2-5,12,14H,6-11,13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268439
PNG
((6-(methylsulfonyl)spiro[chroman-2,4'-piperidine]-...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCN(CC3)C(=O)c3ccc(cc3)C(F)(F)F)CCc2c1
Show InChI InChI=1S/C22H22F3NO4S/c1-31(28,29)18-6-7-19-16(14-18)8-9-21(30-19)10-12-26(13-11-21)20(27)15-2-4-17(5-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268438
PNG
(CHEMBL524992 | spiro[chroman-2,4'-piperidine]-1'-y...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N1CCC2(CC1)CCc1ccccc1O2
Show InChI InChI=1S/C21H20F3NO2/c22-21(23,24)17-7-5-16(6-8-17)19(26)25-13-11-20(12-14-25)10-9-15-3-1-2-4-18(15)27-20/h1-8H,9-14H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362412
PNG
(CHEMBL1940539)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C33H39N5O2S/c1-40-26-10-7-24(8-11-26)33(14-4-15-33)36-25-9-12-27(28(21-25)23-13-20-41-22-23)31(39)37-16-18-38(19-17-37)32-34-29-5-2-3-6-30(29)35-32/h2-3,5-8,10-11,13,20,22,25,27-28,36H,4,9,12,14-19,21H2,1H3,(H,34,35)/t25-,27+,28-/m1/s1
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Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310793
PNG
(CHEMBL1079291 | N-(4-chlorophenyl)-3-(3-hydroxypro...)
Show SMILES OCCCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-8-10-19(11-9-18)23-20(26)24-14-4-12-21(16-24,13-5-15-25)17-6-2-1-3-7-17/h1-3,6-11,25H,4-5,12-16H2,(H,23,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262861
PNG
(3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4...)
Show SMILES COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cc2ccccc2cc1C(O)=O
Show InChI InChI=1S/C33H30N4O4/c1-22-10-12-23(13-11-22)31-34-29(21-37(31)26-8-5-9-27(20-26)41-2)32(38)36-16-14-35(15-17-36)30-19-25-7-4-3-6-24(25)18-28(30)33(39)40/h3-13,18-21H,14-17H2,1-2H3,(H,39,40)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362418
PNG
(CHEMBL1938418)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccc(F)cc2o1 |r|
Show InChI InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
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Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by...


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262817
PNG
((1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazol-4-yl)(4...)
Show SMILES COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-29(21-36(30)25-7-5-8-27(19-25)38-2)31(37)35-16-14-34(15-17-35)26-18-24-6-3-4-9-28(24)32-20-26/h3-13,18-21H,14-17H2,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310804
PNG
(CHEMBL1079245 | N-(4-chlorophenyl)-3-(3-(2,3-dihyd...)
Show SMILES Clc1ccc(NC(=O)N2CCCC(CCC(=O)NC3=NNNN3)(C2)c2ccccc2)cc1 |t:18|
Show InChI InChI=1S/C22H26ClN7O2/c23-17-7-9-18(10-8-17)24-21(32)30-14-4-12-22(15-30,16-5-2-1-3-6-16)13-11-19(31)25-20-26-28-29-27-20/h1-3,5-10,28-29H,4,11-15H2,(H,24,32)(H2,25,26,27,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sEH


J Med Chem 52: 5009-12 (2010)


Article DOI: 10.1021/jm900725r
BindingDB Entry DOI: 10.7270/Q2TX3G8W
More data for this
Ligand-Target Pair
Neuropeptides B/W receptor type 1


(Mus musculus)
BDBM50362420
PNG
(CHEMBL1940540)
Show SMILES COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H38N4O2S2/c1-39-26-10-7-24(8-11-26)33(14-4-15-33)35-25-9-12-27(28(21-25)23-13-20-40-22-23)31(38)36-16-18-37(19-17-36)32-34-29-5-2-3-6-30(29)41-32/h2-3,5-8,10-11,13,20,22,25,27-28,35H,4,9,12,14-19,21H2,1H3/t25-,27+,28-/m1/s1
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Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by...


Bioorg Med Chem Lett 22: 1014-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.126
BindingDB Entry DOI: 10.7270/Q2P84CB4
More data for this
Ligand-Target Pair
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