Compile Data Set for Download or QSAR

Found 687 hits with Last Name = 'mathvink' and Initial = 'rj'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11151 ((1S,2S)-1-(dimethylcarbamoyl)-3-(3-fluoroazetidin-...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC(F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C21H23FN6O2/c1-26(2)20(29)18(19(23)21(30)27-10-16(22)11-27)14-5-3-13(4-6-14)15-7-8-17-24-12-25-28(17)9-15/h3-9,12,16,18-19H,10-11,23H2,1-2H3/p+1/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11143 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nncn2c1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-26-25-13-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11144 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11152 ((1S,2S)-1-(dimethylcarbamoyl)-3-oxo-3-(pyrrolidin-...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCCC1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C22H26N6O2/c1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/p+1/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11145 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccn2ncnc2c1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-9-8-17(23)12-28)15-5-3-14(4-6-15)16-7-10-29-18(11-16)25-13-26-29/h3-7,10-11,13,17,19-20H,8-9,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222484 ((3R)-1-(4-(4-fluorobenzyl)-1-methyl-2-(trifluorome...) Show SMILES Cn1c2CCN(C(Cc3ccc(F)cc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6| Show InChI InChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222484 ((3R)-1-(4-(4-fluorobenzyl)-1-methyl-2-(trifluorome...) Show SMILES Cn1c2CCN(C(Cc3ccc(F)cc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6| Show InChI InChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11154 ((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccn2ncnc2c1 |r| Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-8-22(23,24)12-29)15-5-3-14(4-6-15)16-7-9-30-17(11-16)26-13-27-30/h3-7,9,11,13,18-19H,8,10,12,25H2,1-2H3/p+1/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11153 ((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h3-8,11,13,18-19H,9-10,12,25H2,1-2H3/p+1/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50070125 (CHEMBL276659 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy...) Show SMILES O[C@@H](CNCCc1ccc(NC(=O)c2ccccc2)cc1)COc1ccc(O)cc1 Show InChI InChI=1S/C24H26N2O4/c27-21-10-12-23(13-11-21)30-17-22(28)16-25-15-14-18-6-8-20(9-7-18)26-24(29)19-4-2-1-3-5-19/h1-13,22,25,27-28H,14-17H2,(H,26,29)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11155 ((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccn2nccc2n1 |r| Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3/p+1/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11146 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccn2nccc2n1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11141 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r| Show InChI InChI=1S/C22H27FN4O3/c1-25(2)21(29)19(20(24)22(30)27-11-10-17(23)13-27)15-6-4-14(5-7-15)16-8-9-18(28)26(3)12-16/h4-9,12,17,19-20H,10-11,13,24H2,1-3H3/p+1/t17-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11665 (N-(4-{5-[(2S,3S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)...) Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r| Show InChI InChI=1S/C17H22ClN5O4S/c1-10(14(19)17(24)23-7-3-4-8-23)16-20-15(21-27-16)12-6-5-11(9-13(12)18)22-28(2,25)26/h5-6,9-10,14,22H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222470 ((3R)-3-amino-1-(4-benzyl-1-methyl-2-(trifluorometh...) Show SMILES Cn1c2CCN(C(Cc3ccccc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6| Show InChI InChI=1S/C25H24F6N4O/c1-34-20-7-8-35(22(36)12-16(32)10-15-11-18(27)19(28)13-17(15)26)21(9-14-5-3-2-4-6-14)23(20)33-24(34)25(29,30)31/h2-6,11,13,16,21H,7-10,12,32H2,1H3/t16-,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222470 ((3R)-3-amino-1-(4-benzyl-1-methyl-2-(trifluorometh...) Show SMILES Cn1c2CCN(C(Cc3ccccc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6| Show InChI InChI=1S/C25H24F6N4O/c1-34-20-7-8-35(22(36)12-16(32)10-15-11-18(27)19(28)13-17(15)26)21(9-14-5-3-2-4-6-14)23(20)33-24(34)25(29,30)31/h2-6,11,13,16,21H,7-10,12,32H2,1H3/t16-,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11149 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1C |r| Show InChI InChI=1S/C23H27FN6O2/c1-14-18(8-9-19-26-13-27-30(14)19)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-17(24)12-29/h4-9,13,17,20-21H,10-12,25H2,1-3H3/p+1/t17-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.60	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50070149 (4-((3S)-3-{[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)pro...) Show SMILES C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1 Show InChI InChI=1S/C19H25NO4/c1-14(2-3-15-4-6-16(21)7-5-15)20-12-18(23)13-24-19-10-8-17(22)9-11-19/h4-11,14,18,20-23H,2-3,12-13H2,1H3/t14-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50070138 (4-{(S)-2-Hydroxy-3-[(S)-3-(4-methoxy-phenyl)-1-met...) Show SMILES COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1 Show InChI InChI=1S/C20H27NO4/c1-15(3-4-16-5-9-19(24-2)10-6-16)21-13-18(23)14-25-20-11-7-17(22)8-12-20/h5-12,15,18,21-23H,3-4,13-14H2,1-2H3/t15-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50070140 (CHEMBL13102 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...) Show SMILES CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 Show InChI InChI=1S/C19H24N2O4/c1-14(22)21-16-4-2-15(3-5-16)10-11-20-12-18(24)13-25-19-8-6-17(23)7-9-19/h2-9,18,20,23-24H,10-13H2,1H3,(H,21,22)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11140 ((1S,2S)-1-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H25F2N3O2/c1-26(2)21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,11-13,25H2,1-2H3/p+1/t18-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11142 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nccn2c1 |r| Show InChI InChI=1S/C23H26FN5O2/c1-27(2)22(30)20(21(25)23(31)29-11-9-18(24)14-29)16-5-3-15(4-6-16)17-7-8-19-26-10-12-28(19)13-17/h3-8,10,12-13,18,20-21H,9,11,14,25H2,1-2H3/p+1/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11676 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...) Show SMILES CS(=O)(=O)c1ccc(-c2noc(n2)[C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)c(Cl)c1 |r| Show InChI InChI=1S/C20H24ClFN4O4S/c1-31(28,29)13-4-5-14(16(21)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(22)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11147 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nccn2n1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-9-16(23)13-28)15-5-3-14(4-6-15)17-7-8-18-25-10-12-29(18)26-17/h3-8,10,12,16,19-20H,9,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11677 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...) Show SMILES CC(C)C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C20H26ClFN4O4S/c1-11(2)8-15(17(23)20(27)26-7-6-12(22)10-26)19-24-18(25-30-19)14-5-4-13(9-16(14)21)31(3,28)29/h4-5,9,11-12,15,17H,6-8,10,23H2,1-3H3/p+1/t12-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50070149 (4-((3S)-3-{[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)pro...) Show SMILES C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1 Show InChI InChI=1S/C19H25NO4/c1-14(2-3-15-4-6-16(21)7-5-15)20-12-18(23)13-24-19-10-8-17(22)9-11-19/h4-11,14,18,20-23H,2-3,12-13H2,1H3/t14-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50070142 (4-{(S)-2-Hydroxy-3-[3-(4-methoxy-phenyl)-propylami...) Show SMILES COc1ccc(CCCNC[C@H](O)COc2ccc(O)cc2)cc1 Show InChI InChI=1S/C19H25NO4/c1-23-18-8-4-15(5-9-18)3-2-12-20-13-17(22)14-24-19-10-6-16(21)7-11-19/h4-11,17,20-22H,2-3,12-14H2,1H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11666 ((2S,3S)-2-amino-3-[3-(2-chloro-4-methanesulfonylph...) Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C17H21ClN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11674 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...) Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r| Show InChI InChI=1S/C17H20ClF2N5O4S/c1-9(13(21)16(26)25-6-5-17(19,20)8-25)15-22-14(23-29-15)11-4-3-10(7-12(11)18)24-30(2,27)28/h3-4,7,9,13,24H,5-6,8,21H2,1-2H3/p+1/t9-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11672 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...) Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r| Show InChI InChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11673 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...) Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@@H](F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r| Show InChI InChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/p+1/t9-,10+,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11681 ((2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methanesulf...) Show SMILES CS(=O)(=O)c1ccc(-c2noc(n2)[C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)c(F)c1 |r| Show InChI InChI=1S/C20H24F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50070138 (4-{(S)-2-Hydroxy-3-[(S)-3-(4-methoxy-phenyl)-1-met...) Show SMILES COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1 Show InChI InChI=1S/C20H27NO4/c1-15(3-4-16-5-9-19(24-2)10-6-16)21-13-18(23)14-25-20-11-7-17(22)8-12-20/h5-12,15,18,21-23H,3-4,13-14H2,1-2H3/t15-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50091786 (4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...) Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1 Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor				J Med Chem 43: 3832-6 (2000) BindingDB Entry DOI: 10.7270/Q2057F5M
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50070150 (CHEMBL13079 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...) Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1)COc1ccc(O)cc1 Show InChI InChI=1S/C24H28N2O5S/c27-22-10-12-24(13-11-22)31-17-23(28)16-25-15-14-19-6-8-21(9-7-19)26-32(29,30)18-20-4-2-1-3-5-20/h1-13,23,25-28H,14-18H2/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11148 ((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...) Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nc(C)nn2c1 |r| Show InChI InChI=1S/C23H27FN6O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	7.5	37
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				J Med Chem 49: 3614-27 (2006) Article DOI: 10.1021/jm060015t BindingDB Entry DOI: 10.7270/Q2N87807
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50070140 (CHEMBL13102 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...) Show SMILES CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 Show InChI InChI=1S/C19H24N2O4/c1-14(22)21-16-4-2-15(3-5-16)10-11-20-12-18(24)13-25-19-8-6-17(23)7-9-19/h2-9,18,20,23-24H,10-13H2,1H3,(H,21,22)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand				Bioorg Med Chem Lett 8: 1101-6 (1999) BindingDB Entry DOI: 10.7270/Q2VM4BDM
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50071296 (CHEMBL64201 | N-(4-{2-[(S)-3-(6-Amino-pyridin-3-yl...) Show SMILES Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cn1 Show InChI InChI=1S/C22H25IN4O4S/c23-17-3-8-21(9-4-17)32(29,30)27-18-5-1-16(2-6-18)11-12-25-13-19(28)15-31-20-7-10-22(24)26-14-20/h1-10,14,19,25,27-28H,11-13,15H2,(H2,24,26)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell				Bioorg Med Chem Lett 8: 2111-6 (1999) BindingDB Entry DOI: 10.7270/Q2H41QKB
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50092646 (CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...) Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1 Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-...				J Med Chem 43: 3832-6 (2000) BindingDB Entry DOI: 10.7270/Q2057F5M
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11680 ((2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1...) Show SMILES Cc1cc(ccc1-c1noc(n1)[C@@H](CC1CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H27FN4O4S/c1-12-9-15(31(2,28)29)5-6-16(12)19-24-20(30-25-19)17(10-13-3-4-13)18(23)21(27)26-8-7-14(22)11-26/h5-6,9,13-14,17-18H,3-4,7-8,10-11,23H2,1-2H3/p+1/t14-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11675 ((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...) Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50078799 (1-[5-(3-cyclopentylpropyl)-1,2,4-oxadiazol-3-yl]-N...) Show SMILES O=S(=O)(Nc1ccccc1)c1ccc2N(CCc2c1)c1noc(CCCC2CCCC2)n1 Show InChI InChI=1S/C24H28N4O3S/c29-32(30,27-20-10-2-1-3-11-20)21-13-14-22-19(17-21)15-16-28(22)24-25-23(31-26-24)12-6-9-18-7-4-5-8-18/h1-3,10-11,13-14,17-18,27H,4-9,12,15-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]-iodocyanopindolol as radioligand to stimulate increase in cAMP...				Bioorg Med Chem Lett 9: 1869-74 (1999) BindingDB Entry DOI: 10.7270/Q2FN15D1
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11667 ((2S,3S)-2-amino-3-[3-(2-fluoro-4-methanesulfonylph...) Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1F)S(C)(=O)=O |r| Show InChI InChI=1S/C17H21FN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222485 ((3R)-3-amino-1-(1,4-dimethyl-2-(trifluoromethyl)-6...) Show SMILES CC1N(CCc2c1nc(n2C)C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:1.0| Show InChI InChI=1S/C19H20F6N4O/c1-9-17-15(28(2)18(27-17)19(23,24)25)3-4-29(9)16(30)7-11(26)5-10-6-13(21)14(22)8-12(10)20/h6,8-9,11H,3-5,7,26H2,1-2H3/t9?,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50092645 ((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...) Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1 Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor				J Med Chem 43: 3832-6 (2000) BindingDB Entry DOI: 10.7270/Q2057F5M
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50071291 (CHEMBL442172 | N-{4-[2-((S)-2-Hydroxy-3-phenoxy-pr...) Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)COc1ccccc1 Show InChI InChI=1S/C23H25IN2O4S/c24-19-8-12-23(13-9-19)31(28,29)26-20-10-6-18(7-11-20)14-15-25-16-21(27)17-30-22-4-2-1-3-5-22/h1-13,21,25-27H,14-17H2/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell				Bioorg Med Chem Lett 8: 2111-6 (1999) BindingDB Entry DOI: 10.7270/Q2H41QKB
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222477 ((3R)-3-amino-1-(1-methyl-4-(trifluoromethyl)-6,7-d...) Show SMILES Cn1cnc2C(N(CCc12)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(F)(F)F |w:5.27| Show InChI InChI=1S/C18H18F6N4O/c1-27-8-26-16-14(27)2-3-28(17(16)18(22,23)24)15(29)6-10(25)4-9-5-12(20)13(21)7-11(9)19/h5,7-8,10,17H,2-4,6,25H2,1H3/t10-,17?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50222477 ((3R)-3-amino-1-(1-methyl-4-(trifluoromethyl)-6,7-d...) Show SMILES Cn1cnc2C(N(CCc12)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(F)(F)F |w:5.27| Show InChI InChI=1S/C18H18F6N4O/c1-27-8-26-16-14(27)2-3-28(17(16)18(22,23)24)15(29)6-10(25)4-9-5-12(20)13(21)7-11(9)19/h5,7-8,10,17H,2-4,6,25H2,1H3/t10-,17?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4				Bioorg Med Chem Lett 17: 5853-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.030 BindingDB Entry DOI: 10.7270/Q2T72J8F
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11679 ((2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1noc(n1)[C@@H](CC1CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 |r| Show InChI InChI=1S/C20H25FN4O4S/c1-30(27,28)15-6-4-13(5-7-15)18-23-19(29-24-18)16(10-12-2-3-12)17(22)20(26)25-9-8-14(21)11-25/h4-7,12,14,16-17H,2-3,8-11,22H2,1H3/p+1/t14-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...				Bioorg Med Chem Lett 16: 5373-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.061 BindingDB Entry DOI: 10.7270/Q2JD4V0K
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50078801 (1-(5-hexyl-1,2,4-oxadiazol-3-yl)-N-phenyl-2,3-dihy...) Show SMILES CCCCCCc1nc(no1)N1CCc2cc(ccc12)S(=O)(=O)Nc1ccccc1 Show InChI InChI=1S/C22H26N4O3S/c1-2-3-4-8-11-21-23-22(24-29-21)26-15-14-17-16-19(12-13-20(17)26)30(27,28)25-18-9-6-5-7-10-18/h5-7,9-10,12-13,16,25H,2-4,8,11,14-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]-iodocyanopindolol as radioligand to stimulate increase in cAMP...				Bioorg Med Chem Lett 9: 1869-74 (1999) BindingDB Entry DOI: 10.7270/Q2FN15D1
					More data for this Ligand-Target Pair

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