Compile Data Set for Download or QSAR

Found 825 hits with Last Name = 'chu' and Initial = 'hd'   

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
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50089636 (CHEMBL3578271) Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nc2cc(Cl)ccc2[nH]1)c1ccc(F)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Coagulation factor XII (Homo sapiens (Human))	BDBM476445 (2-chloro-3,4-dimethylphenyl (3S)-4- (N2-cyclohexyl...) Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C34H50ClN5O4S/c1-24-16-17-30(31(35)25(24)2)44-34(43)39-19-20-40(29(23-39)32(41)36-22-27-14-11-21-45-27)33(42)28(15-9-10-18-37(3)4)38(5)26-12-7-6-8-13-26/h11,14,16-17,21,26,28-29H,6-10,12-13,15,18-20,22-23H2,1-5H3,(H,36,41)/t28-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170939 (CHEMBL3806052) Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3nccnc3c2C1 |r| Show InChI InChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(5-10)17-15(21)6-11(9-27-17)25-7-13-16(8-25)24-26-18(13)22-3-4-23-26/h1-5,11,15,17H,6-9,21H2/t11-,15+,17-/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	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170919 (CHEMBL3805966) Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/m0/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	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476448 (2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...) Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C |r,wU:12.14,wD:25.38,(2.15,9.86,;2.15,8.32,;3.48,7.55,;3.48,6.01,;2.15,5.24,;2.15,3.7,;.82,2.93,;-.52,3.7,;.82,1.39,;-.52,.62,;-.52,-.92,;.82,-1.69,;2.15,-.92,;2.15,.62,;3.48,-1.69,;3.48,-3.23,;4.82,-.92,;6.15,-1.69,;7.48,-.92,;7.48,.62,;8.95,1.1,;9.85,-.15,;8.95,-1.39,;.82,-3.23,;2.15,-4,;-.52,-4,;-1.85,-3.23,;-3.19,-4,;-4.52,-3.23,;-5.85,-4,;-7.19,-3.23,;-7.19,-1.69,;-8.52,-.92,;-9.85,-1.69,;-9.85,-3.23,;-8.52,-4,;-.52,-5.54,;.82,-6.31,;.82,-7.85,;2.15,-8.62,;3.48,-7.85,;3.48,-9.39,;4.95,-9.86,;5.85,-8.62,;7.34,-8.22,;7.74,-6.73,;9.23,-6.33,;9.62,-4.84,;8.54,-3.76,;7.05,-4.15,;6.65,-5.64,;4.95,-7.37,;3.48,-6.31,;2.15,-5.54,;.82,6.01,;-.52,5.24,;.82,7.55,;-.52,8.32,)| Show InChI InChI=1S/C46H63ClN6O4S/c1-34-16-17-41(42(47)35(34)2)57-45(56)52-27-28-53(40(32-52)43(54)48-30-38-14-11-29-58-38)44(55)39(15-7-10-25-50-23-8-4-9-24-50)49-37-18-20-46(21-19-37)22-26-51(33-46)31-36-12-5-3-6-13-36/h3,5-6,11-14,16-17,29,37,39-40,49H,4,7-10,15,18-28,30-33H2,1-2H3,(H,48,54)/t37?,39-,40+,46?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170922 (CHEMBL3805629) Show SMILES Cc1nc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/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	0.230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170923 (CHEMBL3806041) Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nnc(C4CC4)n3c2C1 |r| Show InChI InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/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	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476454 (2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...) Show SMILES CC1CCCN1CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:36.41,wD:10.11,(-10.15,-4.03,;-9.38,-2.69,;-10.28,-1.45,;-9.38,-.2,;-7.91,-.68,;-7.91,-2.22,;-6.58,-2.99,;-5.24,-2.22,;-3.91,-2.99,;-2.58,-2.22,;-1.24,-2.99,;-1.24,-4.53,;.09,-5.3,;.09,-6.84,;1.42,-7.61,;2.76,-6.84,;2.76,-8.38,;4.22,-8.85,;5.13,-7.61,;6.62,-7.21,;7.7,-8.3,;7.31,-9.78,;8.39,-10.87,;9.88,-10.47,;10.28,-8.99,;9.19,-7.9,;4.22,-6.36,;2.76,-5.3,;1.42,-4.53,;.09,-2.22,;1.42,-2.99,;.09,-.68,;-1.24,.09,;-1.24,1.63,;.09,2.4,;1.42,1.63,;1.42,.09,;2.76,-.68,;2.76,-2.22,;4.09,.09,;5.43,-.68,;6.76,.09,;6.76,1.63,;8.22,2.11,;9.13,.86,;8.22,-.38,;.09,3.94,;-1.24,4.71,;1.42,4.71,;1.42,6.25,;2.76,7.02,;2.76,8.56,;1.42,9.33,;1.42,10.87,;.09,8.56,;-1.24,9.33,;.09,7.02,;-1.24,6.25,)| Show InChI InChI=1S/C46H63ClN6O4S/c1-33-16-17-41(42(47)35(33)3)57-45(56)52-26-27-53(40(31-52)43(54)48-29-38-14-10-28-58-38)44(55)39(15-7-8-23-51-24-9-11-34(51)2)49-37-18-20-46(21-19-37)22-25-50(32-46)30-36-12-5-4-6-13-36/h4-6,10,12-14,16-17,28,34,37,39-40,49H,7-9,11,15,18-27,29-32H2,1-3H3,(H,48,54)/t34?,37?,39-,40+,46?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476452 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...) Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:33.37,wD:7.7,(-6.69,.2,;-6.69,-1.34,;-8.02,-2.11,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)| Show InChI InChI=1S/C43H59ClN6O4S/c1-31-15-16-38(39(44)32(31)2)54-42(53)49-24-25-50(37(29-49)40(51)45-27-35-13-10-26-55-35)41(52)36(14-8-9-22-47(3)4)46-34-17-19-43(20-18-34)21-23-48(30-43)28-33-11-6-5-7-12-33/h5-7,10-13,15-16,26,34,36-37,46H,8-9,14,17-25,27-30H2,1-4H3,(H,45,51)/t34?,36-,37+,43?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM120806 (US8716482, 9) Show SMILES C[C@H](F)CN1C[C@@H](C[C@H](N)C1c1cc(F)ccc1F)N1Cc2cn(nc2C1)S(C)(=O)=O |r| Show InChI InChI=1S/C20H26F3N5O2S/c1-12(21)7-27-10-15(6-18(24)20(27)16-5-14(22)3-4-17(16)23)26-8-13-9-28(31(2,29)30)25-19(13)11-26/h3-5,9,12,15,18,20H,6-8,10-11,24H2,1-2H3/t12-,15+,18-,20?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...				US Patent US8716482 (2014) BindingDB Entry DOI: 10.7270/Q2G73CC0
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476486 ((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...) Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:1.0,16.20,wD:5.6,29.40,c:2,(-2,7.85,;-1.23,6.51,;-1.71,5.05,;-.46,4.14,;.78,5.05,;.31,6.51,;1.08,7.85,;2.57,7.45,;3.66,8.54,;3.26,10.02,;1.77,10.42,;.68,9.33,;-.46,2.6,;-1.79,1.83,;-1.79,.29,;-.46,-.48,;.87,.29,;.87,1.83,;2.21,-.48,;2.21,-2.02,;3.54,.29,;4.87,-.48,;6.21,.29,;7.61,-.33,;8.64,.81,;7.87,2.14,;6.37,1.82,;-.46,-2.02,;.87,-2.79,;-1.79,-2.79,;-3.13,-2.02,;-4.46,-2.79,;-5.8,-2.02,;-7.13,-2.79,;-8.46,-2.02,;-9.8,-2.79,;-8.46,-.48,;-1.79,-4.33,;-.46,-5.1,;-.46,-6.64,;.87,-7.41,;2.21,-6.64,;2.37,-8.17,;3.87,-8.49,;4.64,-7.16,;6.13,-6.76,;7.22,-7.85,;6.82,-9.33,;7.91,-10.42,;9.4,-10.02,;9.8,-8.54,;8.71,-7.45,;3.61,-6.01,;2.21,-5.1,;.87,-4.33,)| Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476515 ((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-1-[N-(1-m...) Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:41| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170953 (CHEMBL3805154) Show SMILES Cc1cc(O)n2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H20F3N5O2/c1-9-2-18(29)28-20(25-9)12-6-27(7-17(12)26-28)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19,29H,3,6-8,24H2,1H3/t10-,16+,19-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170929 (CHEMBL3805751) Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476444 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...) Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:7.7,(-9.19,-1.42,;-7.85,-.65,;-7.85,.89,;-6.52,-1.42,;-5.19,-.65,;-3.85,-1.42,;-2.52,-.65,;-1.18,-1.42,;-1.18,-2.96,;-2.52,-3.73,;.15,-3.73,;.15,-5.27,;1.48,-6.04,;2.82,-5.27,;4.28,-4.79,;5.19,-6.04,;4.28,-7.29,;4.68,-8.77,;3.59,-9.86,;2.1,-9.46,;1.01,-10.55,;1.41,-12.04,;2.9,-12.44,;3.99,-11.35,;2.82,-6.81,;2.82,-3.73,;1.48,-2.96,;.15,-.65,;1.48,-1.42,;.15,.89,;-1.18,1.66,;-1.18,3.2,;.15,3.97,;1.48,3.2,;1.48,1.66,;2.82,.89,;2.82,-.65,;4.15,1.66,;5.48,.89,;6.82,1.66,;8.28,1.18,;9.19,2.43,;8.28,3.68,;6.82,3.2,;.15,5.51,;1.48,6.28,;-1.18,6.28,;-1.18,7.82,;.15,8.59,;.15,10.13,;-1.18,10.9,;-1.18,12.44,;-2.52,10.13,;-3.85,10.9,;-2.52,8.59,;-3.85,7.82,)| Show InChI InChI=1S/C44H61ClN6O4S/c1-32-16-17-39(40(45)33(32)2)55-43(54)50-25-26-51(38(30-50)41(52)46-28-36-14-11-27-56-36)42(53)37(15-9-10-23-47(3)4)48(5)35-18-20-44(21-19-35)22-24-49(31-44)29-34-12-7-6-8-13-34/h6-8,11-14,16-17,27,35,37-38H,9-10,15,18-26,28-31H2,1-5H3,(H,46,52)/t35?,37-,38+,44?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476449 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...) Show SMILES CC(C)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:8.8,(-8.02,.97,;-6.69,.2,;-5.36,.97,;-6.69,-1.34,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)| Show InChI InChI=1S/C44H61ClN6O4S/c1-31(2)46-22-9-8-14-37(48-35-17-19-44(20-18-35)21-23-49(30-44)28-34-11-6-5-7-12-34)42(53)51-25-24-50(29-38(51)41(52)47-27-36-13-10-26-56-36)43(54)55-39-16-15-32(3)33(4)40(39)45/h5-7,10-13,15-16,26,31,35,37-38,46,48H,8-9,14,17-25,27-30H2,1-4H3,(H,47,52)/t35?,37-,38+,44?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170921 (CHEMBL3806023) Show SMILES Cc1nnc2ncc3CN(Cc3n12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H21F3N6/c1-10-26-27-20-25-7-11-8-28(9-19(11)29(10)20)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/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	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170952 (CHEMBL3806310) Show SMILES Cc1cc(O)nc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476516 ((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...) Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,34.50,c:2,(-2.06,7.06,;-1.29,5.73,;-1.76,4.26,;-.52,3.36,;.73,4.26,;.25,5.73,;1.02,7.06,;2.56,7.06,;3.33,8.4,;2.56,9.73,;1.02,9.73,;.25,8.4,;-.52,1.82,;-1.85,1.05,;-1.85,-.49,;-.52,-1.26,;.82,-.49,;.82,1.05,;2.15,-1.26,;2.15,-2.8,;3.48,-.49,;4.82,-1.26,;6.15,-.49,;6.15,1.05,;7.48,1.82,;8.82,1.05,;10.28,1.53,;11.19,.28,;10.28,-.97,;10.68,-2.45,;8.82,-.49,;7.48,-1.26,;-.52,-2.8,;.82,-3.57,;-1.85,-3.57,;-3.19,-2.8,;-4.52,-3.57,;-5.85,-2.8,;-7.19,-3.57,;-8.52,-2.8,;-8.52,-1.26,;-9.85,-.49,;-11.19,-1.26,;-11.19,-2.8,;-9.85,-3.57,;-1.85,-5.11,;-.52,-5.88,;-.52,-7.42,;.82,-8.19,;2.15,-7.42,;3.48,-8.19,;3.48,-9.73,;2.15,-5.88,;.82,-5.11,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170957 (CHEMBL3806157) Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170934 (CHEMBL3806021) Show SMILES Cc1ccnc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H20F3N5O/c1-10-2-3-25-20-13-7-27(8-18(13)26-28(10)20)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170927 (CHEMBL3806216) Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1 |r| Show InChI InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XII (Homo sapiens (Human))	BDBM476434 (2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....) Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,wD:7.7,(-9.19,-.65,;-7.85,.12,;-7.85,1.66,;-6.52,-.65,;-5.19,.12,;-3.85,-.65,;-2.52,.12,;-1.18,-.65,;-1.18,-2.19,;.15,-2.96,;.15,-4.5,;1.48,-5.27,;2.82,-4.5,;4.28,-4.02,;5.19,-5.27,;4.28,-6.52,;4.68,-8,;3.59,-9.09,;2.1,-8.69,;1.01,-9.78,;1.41,-11.27,;2.9,-11.67,;3.99,-10.58,;2.82,-6.04,;2.82,-2.96,;1.48,-2.19,;.15,.12,;1.48,-.65,;.15,1.66,;-1.18,2.43,;-1.18,3.97,;.15,4.74,;1.48,3.97,;1.48,2.43,;2.82,1.66,;2.82,.12,;4.15,2.43,;5.48,1.66,;6.82,2.43,;6.82,3.97,;8.28,4.45,;9.19,3.2,;8.28,1.95,;.15,6.28,;1.48,7.05,;-1.18,7.05,;-1.18,8.59,;.15,9.36,;.15,10.9,;-1.18,11.67,;-2.52,10.9,;-2.52,9.36,;-3.85,8.59,)| Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM120799 (US8716482, 2) Show SMILES N[C@H]1C[C@H](CNC1c1cc(F)c(F)cc1F)N1Cc2cn(nc2C1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C19H22F3N5O2S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(6-24-19)26-7-10-8-27(25-18(10)9-26)30(28,29)12-1-2-12/h4-5,8,11-12,17,19,24H,1-3,6-7,9,23H2/t11-,17+,19?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...				US Patent US8716482 (2014) BindingDB Entry DOI: 10.7270/Q2G73CC0
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170956 (CHEMBL3805294) Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C20H21F2N5O/c1-11-4-19-24-7-12-8-26(9-18(12)27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-5,7,14,17,20H,6,8-10,23H2,1H3/t14-,17+,20-/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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170920 (CHEMBL3806029) Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C20H20F3N5O/c1-10-2-19-25-6-11-7-27(8-18(11)28(19)26-10)12-3-17(24)20(29-9-12)13-4-15(22)16(23)5-14(13)21/h2,4-6,12,17,20H,3,7-9,24H2,1H3/t12-,17+,20-/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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476446 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2-cyclohexyl...) Show SMILES CC(C)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476441 (2-chlorophenyl (3S)-4-(N-cyclohexyl- 6-piperidin-1...) Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCCCC1 |r| Show InChI InChI=1S/C34H48ClN5O4S/c35-28-15-5-6-17-31(28)44-34(43)39-21-22-40(30(25-39)32(41)36-24-27-14-11-23-45-27)33(42)29(37-26-12-3-1-4-13-26)16-7-10-20-38-18-8-2-9-19-38/h5-6,11,14-15,17,23,26,29-30,37H,1-4,7-10,12-13,16,18-22,24-25H2,(H,36,41)/t29-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476479 ((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...) Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,wD:5.6,29.40,c:2,(-1.87,8.17,;-1.1,6.83,;-1.57,5.37,;-.33,4.46,;.92,5.37,;.44,6.83,;1.21,8.17,;2.7,7.77,;3.79,8.86,;3.39,10.35,;1.9,10.74,;.81,9.66,;-.33,2.92,;-1.66,2.15,;-1.66,.61,;-.33,-.16,;1.01,.61,;1.01,2.15,;2.34,-.16,;2.34,-1.7,;3.67,.61,;5.01,-.16,;6.49,.24,;7.69,-.73,;8.98,.11,;8.58,1.6,;7.05,1.68,;-.33,-1.7,;1.01,-2.47,;-1.66,-2.47,;-3,-1.7,;-4.33,-2.47,;-5.66,-1.7,;-7,-2.47,;-8.33,-1.7,;-9.66,-2.47,;-8.33,-.16,;-1.66,-4.01,;-.33,-4.78,;-.33,-6.32,;1.01,-7.09,;2.34,-6.32,;2.5,-7.85,;4.01,-8.17,;4.78,-6.83,;6.32,-6.83,;7.09,-8.17,;6.69,-9.66,;7.78,-10.74,;9.26,-10.35,;9.66,-8.86,;8.57,-7.77,;3.75,-5.69,;2.34,-4.78,;1.01,-4.01,)| Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM120802 (US8716482, 5) Show SMILES CN1C[C@@H](C[C@H](N)C1c1cc(F)c(F)cc1F)N1Cc2cn(nc2C1)S(C)(=O)=O |r| Show InChI InChI=1S/C18H22F3N5O2S/c1-24-8-11(25-6-10-7-26(29(2,27)28)23-17(10)9-25)3-16(22)18(24)12-4-14(20)15(21)5-13(12)19/h4-5,7,11,16,18H,3,6,8-9,22H2,1-2H3/t11-,16+,18?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	7.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...				US Patent US8716482 (2014) BindingDB Entry DOI: 10.7270/Q2G73CC0
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476422 (2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....) Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,7.7,(-3.36,-9.43,;-2.02,-8.66,;-.69,-9.43,;-2.02,-7.12,;-.69,-6.35,;-.69,-4.81,;.64,-4.04,;.64,-2.5,;-.69,-1.73,;-2.02,-2.5,;-2.02,-4.04,;-3.36,-4.81,;-4.69,-4.04,;-6.15,-3.56,;-7.06,-4.81,;-6.15,-6.05,;-6.55,-7.54,;-8.04,-7.94,;-9.13,-6.85,;-10.62,-7.25,;-11.02,-8.74,;-9.93,-9.82,;-8.44,-9.43,;-4.69,-5.58,;-4.69,-2.5,;-3.36,-1.73,;1.98,-1.73,;3.31,-2.5,;1.98,-.19,;.64,.58,;.64,2.12,;1.98,2.89,;3.31,2.12,;3.31,.58,;4.65,-.19,;4.65,-1.73,;5.98,.58,;7.31,-.19,;8.65,.58,;8.65,2.12,;10.11,2.6,;11.02,1.35,;10.11,.11,;1.98,4.43,;.64,5.2,;3.31,5.2,;3.31,6.74,;1.98,7.51,;1.98,9.05,;3.31,9.82,;4.65,9.05,;4.65,7.51,;5.98,6.74,)| Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476432 (2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...) Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:14.17,27.41,(5.98,7.7,;4.65,8.47,;4.65,10.01,;3.31,10.78,;1.98,10.01,;1.98,8.47,;3.31,7.7,;3.31,6.16,;1.98,5.39,;.64,6.16,;1.98,3.85,;.64,3.08,;.64,1.54,;1.98,.77,;3.31,1.54,;3.31,3.08,;4.65,.77,;4.65,-.77,;5.98,1.54,;7.31,.77,;8.65,1.54,;8.65,3.08,;10.11,3.56,;11.02,2.31,;10.11,1.06,;1.98,-.77,;3.31,-1.54,;.64,-1.54,;.64,-3.08,;-.69,-3.85,;-.69,-5.39,;-2.02,-6.16,;-2.02,-7.7,;-3.36,-8.47,;-3.36,-10.01,;-2.02,-10.78,;-.69,-10.01,;-.69,-8.47,;-.69,-.77,;-2.02,-1.54,;-2.02,-3.08,;-3.36,-3.85,;-4.69,-3.08,;-6.15,-2.6,;-7.06,-3.85,;-6.15,-5.1,;-6.55,-6.58,;-8.04,-6.98,;-9.13,-5.89,;-10.62,-6.29,;-11.02,-7.78,;-9.93,-8.87,;-8.44,-8.47,;-4.69,-4.62,;-4.69,-1.54,;-3.36,-.77,)| Show InChI InChI=1S/C44H59ClN6O4S/c45-37-15-5-6-17-40(37)55-43(54)50-27-28-51(39(32-50)41(52)46-30-36-14-11-29-56-36)42(53)38(16-7-10-25-48-23-8-2-9-24-48)47-35-18-20-44(21-19-35)22-26-49(33-44)31-34-12-3-1-4-13-34/h1,3-6,11-15,17,29,35,38-39,47H,2,7-10,16,18-28,30-33H2,(H,46,52)/t35?,38-,39+,44?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476453 (2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...) Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C |r,wU:12.14,wD:25.37,(1.42,10.87,;1.42,9.33,;2.76,8.56,;2.76,7.02,;1.42,6.25,;1.42,4.71,;.09,3.94,;-1.24,4.71,;.09,2.4,;-1.24,1.63,;-1.24,.09,;.09,-.68,;1.42,.09,;1.42,1.63,;2.76,-.68,;2.76,-2.22,;4.09,.09,;5.43,-.68,;6.76,.09,;6.76,1.63,;8.22,2.11,;9.13,.86,;8.22,-.38,;.09,-2.22,;1.42,-2.99,;-1.24,-2.99,;-2.58,-2.22,;-3.91,-2.99,;-5.24,-2.22,;-6.58,-2.99,;-7.91,-2.22,;-7.91,-.68,;-9.38,-.2,;-10.28,-1.45,;-9.38,-2.69,;-1.24,-4.53,;.09,-5.3,;.09,-6.84,;1.42,-7.61,;2.76,-6.84,;2.76,-8.38,;4.22,-8.85,;5.13,-7.61,;6.62,-7.21,;7.7,-8.3,;7.31,-9.78,;8.39,-10.87,;9.88,-10.47,;10.28,-8.99,;9.19,-7.9,;4.22,-6.36,;2.76,-5.3,;1.42,-4.53,;.09,7.02,;-1.24,6.25,;.09,8.56,;-1.24,9.33,)| Show InChI InChI=1S/C45H61ClN6O4S/c1-33-15-16-40(41(46)34(33)2)56-44(55)51-26-27-52(39(31-51)42(53)47-29-37-13-10-28-57-37)43(54)38(14-6-7-22-49-23-8-9-24-49)48-36-17-19-45(20-18-36)21-25-50(32-45)30-35-11-4-3-5-12-35/h3-5,10-13,15-16,28,36,38-39,48H,6-9,14,17-27,29-32H2,1-2H3,(H,47,53)/t36?,38-,39+,45?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476431 (1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...) Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.25,(5.33,5.89,;6.67,5.12,;6.67,3.58,;5.33,2.81,;5.33,1.27,;4,.5,;2.67,1.27,;1.33,.5,;1.33,-1.04,;,1.27,;,2.81,;-1.33,3.58,;-2.67,2.81,;-2.67,1.27,;-1.33,.5,;-1.33,-1.04,;,-1.81,;-2.67,-1.81,;-4,-1.04,;-5.33,-1.81,;-6.67,-1.04,;-8,-1.81,;-9.34,-1.04,;-10.67,-1.81,;-9.34,.5,;-2.67,-3.35,;-4,-4.12,;-1.33,-4.12,;-1.33,-5.66,;,-6.43,;1.33,-5.66,;2.8,-5.18,;3.7,-6.43,;2.8,-7.67,;3.2,-9.16,;2.11,-10.25,;.62,-9.85,;-.47,-10.94,;-.07,-12.43,;1.42,-12.82,;2.51,-11.74,;1.33,-7.2,;1.33,-4.12,;,-3.35,;-1.33,5.12,;,5.89,;-2.67,5.89,;-2.67,7.43,;-1.33,8.2,;-1.33,9.74,;-2.67,10.51,;-2.67,12.05,;-4,12.82,;-5.33,12.05,;-5.33,10.51,;-4,9.74,;-4,8.2,;-5.33,7.43,;6.67,.5,;8,1.27,;8,2.81,;9.34,3.58,;10.67,2.81,)| Show InChI InChI=1S/C50H66ClN7O5/c1-54(2)26-11-10-16-42(55(3)40-21-23-50(24-22-40)25-27-56(35-50)33-36-12-6-5-7-13-36)48(60)58-29-28-57(49(61)63-44-20-19-38-14-8-9-15-41(38)46(44)51)34-43(58)47(59)53-32-37-17-18-39(31-52)45(30-37)62-4/h5-9,12-15,17-20,30,40,42-43H,10-11,16,21-29,31-35,52H2,1-4H3,(H,53,59)/t40?,42-,43+,50?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM120801 (US8716482, 4) Show SMILES N[C@H]1C[C@H](CN(CC(=O)N2CC[C@@H](F)C2)C1c1cc(F)ccc1F)N1Cc2cn[nH]c2C1 |r| Show InChI InChI=1S/C22H27F3N6O/c23-14-1-2-18(25)17(5-14)22-19(26)6-16(30-8-13-7-27-28-20(13)11-30)10-31(22)12-21(32)29-4-3-15(24)9-29/h1-2,5,7,15-16,19,22H,3-4,6,8-12,26H2,(H,27,28)/t15-,16-,19+,22?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...				US Patent US8716482 (2014) BindingDB Entry DOI: 10.7270/Q2G73CC0
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170959 (CHEMBL3805226) Show SMILES Cc1cc2nc3CN(Cc3cn2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16+,19-/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170931 (CHEMBL3805871) Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3ccc(nc3c2C1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476399 (3-(aminomethyl)-2-chlorophenyl (3S)- 4-(N,3-dicycl...) Show SMILES NCc1cccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c1Cl |r| Show InChI InChI=1S/C33H46ClN5O4S/c34-30-24(20-35)11-7-15-29(30)43-33(42)38-16-17-39(28(22-38)31(40)36-21-26-14-8-18-44-26)32(41)27(19-23-9-3-1-4-10-23)37-25-12-5-2-6-13-25/h7-8,11,14-15,18,23,25,27-28,37H,1-6,9-10,12-13,16-17,19-22,35H2,(H,36,40)/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170936 (CHEMBL3805179) Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3c(ccnc3c2C1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-19(21(25,26)27)3-4-29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476417 (2-chlorophenyl (3S)-4-(N2- cyclohexyl-N6,N6-dimeth...) Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C31H44ClN5O4S/c1-35(2)17-9-8-15-26(34-23-11-4-3-5-12-23)30(39)37-19-18-36(31(40)41-28-16-7-6-14-25(28)32)22-27(37)29(38)33-21-24-13-10-20-42-24/h6-7,10,13-14,16,20,23,26-27,34H,3-5,8-9,11-12,15,17-19,21-22H2,1-2H3,(H,33,38)/t26-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476423 (2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....) Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CNC(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C42H57ClN6O4S/c1-46(2)22-10-9-16-36(47(3)33-18-20-42(21-19-33)27-32(45-30-42)26-31-12-5-4-6-13-31)40(51)49-24-23-48(41(52)53-38-17-8-7-15-35(38)43)29-37(49)39(50)44-28-34-14-11-25-54-34/h4-8,11-15,17,25,32-33,36-37,45H,9-10,16,18-24,26-30H2,1-3H3,(H,44,50)/t32?,33?,36-,37+,42?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476474 ((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...) Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,wD:5.6,29.40,c:2,(-2,7.85,;-1.23,6.51,;-1.71,5.05,;-.46,4.14,;.78,5.05,;.31,6.51,;1.08,7.85,;2.57,7.45,;3.66,8.54,;3.26,10.02,;1.77,10.42,;.68,9.33,;-.46,2.6,;-1.79,1.83,;-1.79,.29,;-.46,-.48,;.87,.29,;.87,1.83,;2.21,-.48,;2.21,-2.02,;3.54,.29,;4.87,-.48,;6.21,.29,;7.61,-.33,;8.64,.81,;7.87,2.14,;6.37,1.82,;-.46,-2.02,;.87,-2.79,;-1.79,-2.79,;-3.13,-2.02,;-4.46,-2.79,;-5.8,-2.02,;-7.13,-2.79,;-8.46,-2.02,;-9.8,-2.79,;-8.46,-.48,;-1.79,-4.33,;-3.13,-5.1,;-.46,-5.1,;-.46,-6.64,;.87,-7.41,;2.21,-6.64,;2.37,-8.17,;3.87,-8.49,;4.64,-7.16,;6.13,-6.76,;7.22,-7.85,;6.82,-9.33,;7.91,-10.42,;9.4,-10.02,;9.8,-8.54,;8.71,-7.45,;3.61,-6.01,;2.21,-5.1,;.87,-4.33,)| Show InChI InChI=1S/C45H63N7O3S/c1-34-41(36-16-9-6-10-17-36)55-44(47-34)51-27-28-52(40(32-51)42(53)46-30-38-18-13-29-56-38)43(54)39(19-11-12-25-48(2)3)49(4)37-20-22-45(23-21-37)24-26-50(33-45)31-35-14-7-5-8-15-35/h5-10,13-18,29,34,37,39-41H,11-12,19-28,30-33H2,1-4H3,(H,46,53)/t34-,37?,39+,40-,41+,45?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170955 (CHEMBL3805937) Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3c(ccnc3c2C1)C(F)(F)F |r| Show InChI InChI=1S/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-17(20(24,25)26)1-2-28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476447 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2,N6-bis(1-m...) Show SMILES CC(C)NCCCC[C@@H](NC(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C31H46ClN5O4S/c1-20(2)33-14-8-7-11-25(35-21(3)4)30(39)37-16-15-36(19-26(37)29(38)34-18-24-10-9-17-42-24)31(40)41-27-13-12-22(5)23(6)28(27)32/h9-10,12-13,17,20-21,25-26,33,35H,7-8,11,14-16,18-19H2,1-6H3,(H,34,38)/t25-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476482 ((2S)-4[(4S,5S)-5-(3-cyanophenyl)-4- methyl-4,5-dih...) Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(c1)C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCCCC1 |r,c:2| Show InChI InChI=1S/C35H49N7O3S/c1-25-32(27-12-9-11-26(21-27)22-36)45-35(38-25)41-18-19-42(31(24-41)33(43)37-23-29-15-10-20-46-29)34(44)30(16-7-8-17-40(2)3)39-28-13-5-4-6-14-28/h9-12,15,20-21,25,28,30-32,39H,4-8,13-14,16-19,23-24H2,1-3H3,(H,37,43)/t25-,30+,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM498923 (N-{(3S,4R)-1-[N~2~- (2-benzyl-2- azaspiro[4.5]dec-...) Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1 |r,wU:31.34,43.50,wD:7.7,(-9.19,-1.32,;-7.85,-.55,;-7.85,.99,;-6.52,-1.32,;-5.19,-.55,;-3.85,-1.32,;-2.52,-.55,;-1.18,-1.32,;-1.18,-2.86,;.15,-3.63,;.15,-5.17,;1.48,-5.94,;2.82,-5.17,;4.28,-4.69,;5.19,-5.94,;4.28,-7.18,;4.68,-8.67,;3.59,-9.76,;2.1,-9.36,;1.01,-10.45,;1.41,-11.94,;2.9,-12.34,;3.99,-11.25,;2.82,-6.71,;2.82,-3.63,;1.48,-2.86,;.15,-.55,;1.48,-1.32,;.15,.99,;-1.18,1.76,;-1.18,3.3,;.15,4.07,;.15,5.61,;-1.18,6.38,;-2.52,5.61,;-1.18,7.92,;.15,8.69,;.15,10.23,;-1.18,11,;-.41,12.34,;-1.95,12.34,;-2.52,10.23,;-2.52,8.69,;1.48,3.3,;1.48,1.76,;2.82,4.07,;2.82,5.61,;4.15,3.3,;5.48,4.07,;6.82,3.3,;6.82,1.76,;8.28,1.29,;9.19,2.53,;8.28,3.78,)| Show InChI InChI=1S/C43H65N7O3S/c1-47(2)23-7-6-12-38(45-34-13-16-43(17-14-34)20-25-48(32-43)30-33-9-4-3-5-10-33)40(52)50-24-15-37(36(31-50)39(51)44-29-35-11-8-28-54-35)46-41(53)49-26-21-42(18-19-42)22-27-49/h3-5,8-11,28,34,36-38,45H,6-7,12-27,29-32H2,1-2H3,(H,44,51)(H,46,53)/t34?,36-,37+,38+,43?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Factor XIIa activity determinations were made in 50 mM HEPES buffer containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...				US Patent US11014920 (2021) BindingDB Entry DOI: 10.7270/Q2QF8X0T
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476463 ((2S)-1-[(2R)-2-[(4- carbamoylcyclohexyl)amino]-2-(...) Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCC(CC1)C(N)=O)[C@H]1CC[C@@H](CC1)N1CCCCC1 |r,wU:1.0,40.50,29.33,wD:5.6,43.51,16.20,c:2,(-1.65,7.11,;-.88,5.77,;-1.36,4.31,;-.11,3.4,;1.13,4.31,;.66,5.77,;1.43,7.11,;2.91,6.71,;4,7.8,;3.6,9.29,;2.12,9.69,;1.03,8.6,;-.11,1.86,;1.22,1.09,;1.22,-.45,;-.11,-1.22,;-1.45,-.45,;-1.45,1.09,;-2.78,-1.22,;-2.78,-2.76,;-4.12,-.45,;-5.45,-1.22,;-6.78,-.45,;-8.19,-1.07,;-9.22,.07,;-8.45,1.41,;-6.94,1.09,;-.11,-2.76,;-1.45,-3.53,;1.22,-3.53,;1.22,-5.07,;2.55,-5.84,;2.55,-7.38,;3.89,-8.15,;5.22,-7.38,;5.22,-5.84,;3.89,-5.07,;6.55,-8.15,;6.55,-9.69,;7.89,-7.38,;2.55,-2.76,;2.55,-1.22,;3.89,-.45,;5.22,-1.22,;5.22,-2.76,;3.89,-3.53,;6.55,-.45,;7.89,-1.22,;9.22,-.45,;9.22,1.09,;7.89,1.86,;6.55,1.09,)| Show InChI InChI=1S/C40H57N7O4S/c1-27-36(29-9-4-2-5-10-29)51-40(43-27)46-22-23-47(34(26-46)38(49)42-25-33-11-8-24-52-33)39(50)35(44-31-16-12-30(13-17-31)37(41)48)28-14-18-32(19-15-28)45-20-6-3-7-21-45/h2,4-5,8-11,24,27-28,30-32,34-36,44H,3,6-7,12-23,25-26H2,1H3,(H2,41,48)(H,42,49)/t27-,28-,30?,31?,32-,34-,35+,36+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170930 (CHEMBL3805400) Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C20H21F2N5O/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22/h2-6,13,17,19H,7-10,23H2,1H3/t13-,17+,19-/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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50170932 (CHEMBL3805502) Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3ccc(nc3c2C1)C(F)(F)F |r| Show InChI InChI=1S/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-2-1-17(20(24,25)26)28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4				Bioorg Med Chem Lett 26: 2622-6 (2016) Article DOI: 10.1016/j.bmcl.2016.04.020 BindingDB Entry DOI: 10.7270/Q2Z321JP
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476368 (US10875851, Example 24 | naphthalen-1-yl (3S)-3-{[...) Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2cccc3ccccc23)ccc1CN |r| Show InChI InChI=1S/C40H53N5O5/c1-49-37-24-29(19-20-31(37)25-41)26-42-38(46)35-27-44(40(48)50-36-18-10-14-30-13-8-9-17-33(30)36)21-22-45(35)39(47)34(23-28-11-4-2-5-12-28)43-32-15-6-3-7-16-32/h8-10,13-14,17-20,24,28,32,34-35,43H,2-7,11-12,15-16,21-23,25-27,41H2,1H3,(H,42,46)/t34-,35+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair

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