| compound,smiles,experimental_Kd_nM,experimental_pKd,ltn_predicted_pKd,pKd_error,experimental_class,predicted_class | |
| "8-(3-aminopiperidin-1-yl)-7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione::CHEMBL399216",Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2)n(C)c1=O,15.9,7.7986,8.3581,0.5595,potent,potent | |
| ,N=C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2,5.0,8.301,6.8099,-1.4911,potent,moderate | |
| "8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione::(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione::CHEMBL237500::LINAGLIPTIN::US9255098, Linagliptin::US9556175, 2(142)::US9321791, 2(142)::US10202383, Example 2(142)::US10358449, Linagliptin::US20240115577, Compound 5",CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,0.0066,11.1805,8.2628,-2.9177,potent,potent | |
| "Triazolopiperazine Analogue 1::(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride::(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine::Sitagliptin (13)::CHEMBL393336::Sitagliptin::MK-0431::US10479798, Compound MK0431",N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,12.7,7.8962,7.7395,-0.1567,potent,potent | |
| "MK-3102::OMARIGLIPTIN::US10155775, Omarigliptin::US10479798, Compound MK3102::US10822319, Compound Omarigliptin::US20240115577, Compound 9",CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,2.75,8.5607,7.5698,-0.9909,potent,potent | |
| CHEMBL3941804,COc1cc2ccc3c(c2cc1OC)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)O3,2.38,8.6234,7.0367,-1.5867,potent,potent | |
| "US10479798, Compound 21",COc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3,0.177,9.752,8.6334,-1.1186,potent,potent | |
| ,CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1[C@@H](O)c1nnc(C(C)(C)C)o1,0.247,9.6073,5.7295,-3.8778,potent,weak | |
| "CHEMBL385517::BMS-477118::(1S,6S)-2-(2-adamantan-1-yl-2-amino-acetyl)-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile::(1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile::SAXAGLIPTIN",N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,0.3,9.5229,8.2417,-1.2812,potent,potent | |
| CHEMBL4456228,O=c1[nH]c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)[nH]1,526.0,6.279,6.3866,0.1076,moderate,moderate | |
| "CHEMBL237067 (9)::CHEMBL237067::8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione",CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,0.42,9.3768,7.5807,-1.7961,potent,potent | |
| "CHEMBL3944427::US10479798, Compound 19",COc1cc2c3c(ccc2cc1S(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3,11.0,7.9586,8.5732,0.6146,potent,potent | |
| (2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile::CHEMBL142703::NVP-LAF237,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,6.55,8.1838,7.5815,-0.6023,potent,potent | |
| "CHEMBL2147777::US20240115577, Compound 8",Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,0.41,9.3872,8.2644,-1.1228,potent,potent | |
| "2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile::2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile::SYR-322::Alogliptin::US20240115577, Compound 7",Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,2.4,8.6198,7.7058,-0.914,potent,potent | |