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Compile Data Set for Download or QSAR

Found 356 hits with Last Name = 'xu' and Initial = 'ss'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200833
PNG
(CHEMBL373626 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H26ClF3N2O2/c1-17(22(19-7-5-4-6-8-19)15-18-9-12-21(27)13-10-18)32-24(33)25(2,3)34-23-14-11-20(16-31-23)26(28,29)30/h4-14,16-17,22H,15H2,1-3H3,(H,32,33)/t17-,22+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200844
PNG
(CHEMBL219480 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H26ClF2NO2/c1-17(30-25(31)26(2,3)32-23-15-21(28)14-22(29)16-23)24(19-7-5-4-6-8-19)13-18-9-11-20(27)12-10-18/h4-12,14-17,24H,13H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200836
PNG
(CHEMBL387027 | N-[(1S,2S)-3-(4-chlorophenyl)-1-met...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H26Cl2N2O2/c1-17(29-24(30)25(2,3)31-23-14-13-21(27)16-28-23)22(19-7-5-4-6-8-19)15-18-9-11-20(26)12-10-18/h4-14,16-17,22H,15H2,1-3H3,(H,29,30)/t17-,22+/m0/s1
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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 [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200830
PNG
(CHEMBL385033 | N-[(1S,2S)-3-(4-chlorophenyl)-1-met...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-11-7-10-22(28)17-23)24(20-8-5-4-6-9-20)16-19-12-14-21(27)15-13-19/h4-15,17-18,24H,16H2,1-3H3,(H,29,30)/t18-,24+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200839
PNG
(CHEMBL385767 | N-[(1S,2S)-3-(4-chlorophenyl)-1-met...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cccc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H27ClFNO2/c1-18(29-25(30)26(2,3)31-23-11-7-10-22(28)17-23)24(20-8-5-4-6-9-20)16-19-12-14-21(27)15-13-19/h4-15,17-18,24H,16H2,1-3H3,(H,29,30)/t18-,24+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200831
PNG
(CHEMBL374791 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccccn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H27ClN2O2/c1-18(28-24(29)25(2,3)30-23-11-7-8-16-27-23)22(20-9-5-4-6-10-20)17-19-12-14-21(26)15-13-19/h4-16,18,22H,17H2,1-3H3,(H,28,29)/t18-,22+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393776
PNG
(CHEMBL2159349)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(c1)C(F)(F)F
Show InChI InChI=1S/C33H27ClF3N3O4/c1-19(20-3-5-21(6-4-20)32(43)38-12-11-31(41)42)40-30(24-8-7-23-16-28(44-2)10-9-22(23)13-24)18-29(39-40)25-14-26(33(35,36)37)17-27(34)15-25/h3-10,13-19H,11-12H2,1-2H3,(H,38,43)(H,41,42)/t19-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200838
PNG
(CHEMBL217862 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H28ClNO2/c1-19(28-25(29)26(2,3)30-23-12-8-5-9-13-23)24(21-10-6-4-7-11-21)18-20-14-16-22(27)17-15-20/h4-17,19,24H,18H2,1-3H3,(H,28,29)/t19-,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393781
PNG
(CHEMBL2159337)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(OC(F)(F)F)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200835
PNG
(CHEMBL219188 | N-[3-(4-chlorophenyl)-1-methyl-2-ph...)
Show SMILES CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-15-13-22(28)14-16-23)24(20-7-5-4-6-8-20)17-19-9-11-21(27)12-10-19/h4-16,18,24H,17H2,1-3H3,(H,29,30)
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200828
PNG
(CHEMBL218649 | N-[(1R,2R)-3-(4-chlorophenyl)-1-met...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-15-13-22(28)14-16-23)24(20-7-5-4-6-8-20)17-19-9-11-21(27)12-10-19/h4-16,18,24H,17H2,1-3H3,(H,29,30)/t18-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393780
PNG
(CHEMBL2159353)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(ccc1F)C(F)(F)F
Show InChI InChI=1S/C33H27F4N3O4/c1-19(20-3-5-21(6-4-20)32(43)38-14-13-31(41)42)40-30(24-8-7-23-16-26(44-2)11-9-22(23)15-24)18-29(39-40)27-17-25(33(35,36)37)10-12-28(27)34/h3-12,15-19H,13-14H2,1-2H3,(H,38,43)(H,41,42)/t19-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393786
PNG
(CHEMBL2159342)
Show SMILES CC(C)c1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C34H31Cl2N3O3/c1-20(2)24-8-9-26-15-27(11-10-25(26)14-24)32-19-31(28-16-29(35)18-30(36)17-28)38-39(32)21(3)22-4-6-23(7-5-22)34(42)37-13-12-33(40)41/h4-11,14-21H,12-13H2,1-3H3,(H,37,42)(H,40,41)/t21-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393785
PNG
(CHEMBL2159341)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(C)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O3/c1-19-3-4-24-14-25(10-9-23(24)13-19)30-18-29(26-15-27(33)17-28(34)16-26)36-37(30)20(2)21-5-7-22(8-6-21)32(40)35-12-11-31(38)39/h3-10,13-18,20H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t20-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393775
PNG
(CHEMBL2159348)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-14-13-31(38)39)37-30(18-29(36-37)24-10-12-27(33)28(34)17-24)25-8-7-23-16-26(41-2)11-9-22(23)15-25/h3-12,15-19H,13-14H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393776
PNG
(CHEMBL2159349)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(c1)C(F)(F)F
Show InChI InChI=1S/C33H27ClF3N3O4/c1-19(20-3-5-21(6-4-20)32(43)38-12-11-31(41)42)40-30(24-8-7-23-16-28(44-2)10-9-22(23)13-24)18-29(39-40)25-14-26(33(35,36)37)17-27(34)15-25/h3-10,13-19H,11-12H2,1-2H3,(H,38,43)(H,41,42)/t19-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50360601
PNG
(CHEMBL1933349)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucagon receptor


(Homo sapiens (Human))
BDBM50393778
PNG
(CHEMBL2159351)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(-c2ccc3cc(OC)ccc3c2)n(n1)[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C35H34ClN3O5/c1-4-15-44-31-19-28(17-29(36)20-31)32-21-33(27-10-9-26-18-30(43-3)12-11-25(26)16-27)39(38-32)22(2)23-5-7-24(8-6-23)35(42)37-14-13-34(40)41/h5-12,16-22H,4,13-15H2,1-3H3,(H,37,42)(H,40,41)/t22-/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393788
PNG
(CHEMBL2159347)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-14-13-31(38)39)37-30(18-29(36-37)27-17-25(33)10-12-28(27)34)24-8-7-23-16-26(41-2)11-9-22(23)15-24/h3-12,15-19H,13-14H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393784
PNG
(CHEMBL2159340)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(Cl)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C31H24Cl3N3O3/c1-18(19-2-4-20(5-3-19)31(40)35-11-10-30(38)39)37-29(17-28(36-37)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,35,40)(H,38,39)/t18-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393785
PNG
(CHEMBL2159341)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(C)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O3/c1-19-3-4-24-14-25(10-9-23(24)13-19)30-18-29(26-15-27(33)17-28(34)16-26)36-37(30)20(2)21-5-7-22(8-6-21)32(40)35-12-11-31(38)39/h3-10,13-18,20H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t20-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393787
PNG
(CHEMBL2159343)
Show SMILES CCOc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C33H29Cl2N3O4/c1-3-42-29-11-10-23-14-25(9-8-24(23)17-29)31-19-30(26-15-27(34)18-28(35)16-26)37-38(31)20(2)21-4-6-22(7-5-21)33(41)36-13-12-32(39)40/h4-11,14-20H,3,12-13H2,1-2H3,(H,36,41)(H,39,40)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393770
PNG
(CHEMBL2159331)
Show SMILES OC(=O)CCNC(=O)c1ccc(Cn2nc(cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)-c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C31H22Cl2F3N3O4/c32-24-12-23(13-25(33)15-24)27-16-28(22-6-5-21-14-26(43-31(34,35)36)8-7-20(21)11-22)39(38-27)17-18-1-3-19(4-2-18)30(42)37-10-9-29(40)41/h1-8,11-16H,9-10,17H2,(H,37,42)(H,40,41)
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n/an/a 8.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393779
PNG
(CHEMBL2159352)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(ccc1C)C(F)(F)F
Show InChI InChI=1S/C34H30F3N3O4/c1-20-4-12-27(34(35,36)37)18-29(20)30-19-31(26-10-9-25-17-28(44-3)13-11-24(25)16-26)40(39-30)21(2)22-5-7-23(8-6-22)33(43)38-15-14-32(41)42/h4-13,16-19,21H,14-15H2,1-3H3,(H,38,43)(H,41,42)/t21-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393783
PNG
(CHEMBL2159339)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(ccc2c1)C(F)(F)F)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H24Cl2F3N3O3/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393781
PNG
(CHEMBL2159337)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(OC(F)(F)F)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393780
PNG
(CHEMBL2159353)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(ccc1F)C(F)(F)F
Show InChI InChI=1S/C33H27F4N3O4/c1-19(20-3-5-21(6-4-20)32(43)38-14-13-31(41)42)40-30(24-8-7-23-16-26(44-2)11-9-22(23)15-24)18-29(39-40)27-17-25(33(35,36)37)10-12-28(27)34/h3-12,15-19H,13-14H2,1-2H3,(H,38,43)(H,41,42)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393788
PNG
(CHEMBL2159347)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-14-13-31(38)39)37-30(18-29(36-37)27-17-25(33)10-12-28(27)34)24-8-7-23-16-26(41-2)11-9-22(23)15-24/h3-12,15-19H,13-14H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334828
PNG
(CHEMBL1643160 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393786
PNG
(CHEMBL2159342)
Show SMILES CC(C)c1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C34H31Cl2N3O3/c1-20(2)24-8-9-26-15-27(11-10-25(26)14-24)32-19-31(28-16-29(35)18-30(36)17-28)38-39(32)21(3)22-4-6-23(7-5-22)34(42)37-13-12-33(40)41/h4-11,14-21H,12-13H2,1-3H3,(H,37,42)(H,40,41)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393784
PNG
(CHEMBL2159340)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(Cl)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C31H24Cl3N3O3/c1-18(19-2-4-20(5-3-19)31(40)35-11-10-30(38)39)37-29(17-28(36-37)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,35,40)(H,38,39)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50360871
PNG
(CHEMBL1935001)
Show SMILES COc1cc(F)c(cc1-c1ccc(cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N+]([O-])=O)C(C)C
Show InChI InChI=1S/C29H25F7N2O5/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-20(38(40)41)9-17(21)13-37-15(3)26(43-27(37)39)16-7-18(28(31,32)33)10-19(8-16)29(34,35)36/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
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n/an/a 13.3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 22: 199-203 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.039
BindingDB Entry DOI: 10.7270/Q29G5N74
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393783
PNG
(CHEMBL2159339)
Show SMILES C[C@@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(ccc2c1)C(F)(F)F)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H24Cl2F3N3O3/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334828
PNG
(CHEMBL1643160 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393791
PNG
(CHEMBL2159345)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C27H24F3N3O4/c1-16(17-3-5-18(6-4-17)26(36)31-12-11-25(34)35)33-23(15-24(32-33)27(28,29)30)21-8-7-20-14-22(37-2)10-9-19(20)13-21/h3-10,13-16H,11-12H2,1-2H3,(H,31,36)(H,34,35)/t16-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393777
PNG
(CHEMBL2159350)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(OC)c1
Show InChI InChI=1S/C33H30ClN3O5/c1-20(21-4-6-22(7-5-21)33(40)35-13-12-32(38)39)37-31(19-30(36-37)26-15-27(34)18-29(17-26)42-3)25-9-8-24-16-28(41-2)11-10-23(24)14-25/h4-11,14-20H,12-13H2,1-3H3,(H,35,40)(H,38,39)/t20-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50348226
PNG
(CHEMBL1800622)
Show SMILES COc1ccc(cc1-c1ccc(cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C
Show InChI InChI=1S/C30H26F9NO3/c1-15(2)17-5-8-25(42-4)24(12-17)23-7-6-20(28(31,32)33)11-19(23)14-40-16(3)26(43-27(40)41)18-9-21(29(34,35)36)13-22(10-18)30(37,38)39/h5-13,15-16,26H,14H2,1-4H3/t16-,26-/m0/s1
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n/an/a 15.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay


J Med Chem 54: 4880-95 (2011)


Article DOI: 10.1021/jm200484c
BindingDB Entry DOI: 10.7270/Q2NG4QZ3
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393774
PNG
(CHEMBL2159335)
Show SMILES CCCOc1ccc(cc1Cl)-c1cc(nn1C(C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H28Cl3N3O4/c1-3-12-40-28-9-8-21(15-25(28)33)27-17-26(22-13-23(31)16-24(32)14-22)35-36(27)18(2)19-4-6-20(7-5-19)30(39)34-11-10-29(37)38/h4-9,13-18H,3,10-12H2,1-2H3,(H,34,39)(H,37,38)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393768
PNG
(CHEMBL2159329)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1Cc1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C31H25Cl2N3O4/c1-40-27-9-8-21-12-23(7-6-22(21)15-27)29-17-28(24-13-25(32)16-26(33)14-24)35-36(29)18-19-2-4-20(5-3-19)31(39)34-11-10-30(37)38/h2-9,12-17H,10-11,18H2,1H3,(H,34,39)(H,37,38)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393775
PNG
(CHEMBL2159348)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-14-13-31(38)39)37-30(18-29(36-37)24-10-12-27(33)28(34)17-24)25-8-7-23-16-26(41-2)11-9-22(23)15-25/h3-12,15-19H,13-14H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50360601
PNG
(CHEMBL1933349)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior ...


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50360876
PNG
(CHEMBL1935006)
Show SMILES COc1cc(F)c(cc1-c1ccc(SC)cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)C
Show InChI InChI=1S/C30H28F7NO3S/c1-15(2)23-12-24(26(40-4)13-25(23)31)22-7-6-21(42-5)10-18(22)14-38-16(3)27(41-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37/h6-13,15-16,27H,14H2,1-5H3/t16-,27-/m0/s1
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n/an/a 16.2n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 22: 199-203 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.039
BindingDB Entry DOI: 10.7270/Q29G5N74
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50360867
PNG
(CHEMBL1934997)
Show SMILES COc1cc(F)c(cc1-c1ccc(Cl)cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)C
Show InChI InChI=1S/C29H25ClF7NO3/c1-14(2)22-11-23(25(40-4)12-24(22)31)21-6-5-20(30)9-17(21)13-38-15(3)26(41-27(38)39)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
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n/an/a 16.5n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 22: 199-203 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.039
BindingDB Entry DOI: 10.7270/Q29G5N74
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50360873
PNG
(CHEMBL1935003)
Show SMILES COc1cc(F)c(cc1-c1ccc(C)cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)C
Show InChI InChI=1S/C30H28F7NO3/c1-15(2)23-12-24(26(40-5)13-25(23)31)22-7-6-16(3)8-19(22)14-38-17(4)27(41-28(38)39)18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h6-13,15,17,27H,14H2,1-5H3/t17-,27-/m0/s1
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n/an/a 16.7n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 22: 199-203 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.039
BindingDB Entry DOI: 10.7270/Q29G5N74
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50393782
PNG
(CHEMBL2159338)
Show SMILES C[C@H](c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(cc1-c1ccc2cc(OC(F)(F)F)ccc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay


J Med Chem 55: 6137-48 (2012)


Article DOI: 10.1021/jm300579z
BindingDB Entry DOI: 10.7270/Q2X63P2C
More data for this
Ligand-Target Pair
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