Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'agarwal' and Initial = 'jk'   

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))	BDBM11162 ((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...) Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r| Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120499 (CHEMBL3618038) Show SMILES Cc1ccnc(c1)-n1c(C)nc2n(ncc2c1=O)-c1ccccc1 Show InChI InChI=1S/C18H15N5O/c1-12-8-9-19-16(10-12)22-13(2)21-17-15(18(22)24)11-20-23(17)14-6-4-3-5-7-14/h3-11H,1-2H3	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	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120495 (CHEMBL3618140) Show SMILES Fc1ccc(NC(=O)c2cnn(c2NC(=O)C(F)(F)F)-c2ccccc2)cc1 Show InChI InChI=1S/C18H12F4N4O2/c19-11-6-8-12(9-7-11)24-16(27)14-10-23-26(13-4-2-1-3-5-13)15(14)25-17(28)18(20,21)22/h1-10H,(H,24,27)(H,25,28)	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	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120506 (CHEMBL3618032) Show SMILES Cc1cc(C)c(c(C)c1)-n1c(C)nc2n(ncc2c1=O)-c1ccccc1 |(-7.45,-3.68,;-6.38,-3.07,;-5.05,-3.84,;-3.72,-3.07,;-2.65,-3.69,;-3.71,-1.53,;-5.05,-.76,;-5.04,.47,;-6.38,-1.53,;-2.38,-.77,;-2.38,.77,;-3.45,1.38,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.03,-2.79,;2.23,2.7,;1.29,3.91,;1.86,5.34,;3.38,5.55,;4.33,4.34,;3.76,2.91,)| Show InChI InChI=1S/C21H20N4O/c1-13-10-14(2)19(15(3)11-13)24-16(4)23-20-18(21(24)26)12-22-25(20)17-8-6-5-7-9-17/h5-12H,1-4H3	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	1.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120497 (CHEMBL3618134) Show SMILES COc1ccc(cc1)-n1ncc2c1nc(C)n(-c1cc(C)ccn1)c2=O Show InChI InChI=1S/C19H17N5O2/c1-12-8-9-20-17(10-12)23-13(2)22-18-16(19(23)25)11-21-24(18)14-4-6-15(26-3)7-5-14/h4-11H,1-3H3	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	2.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120501 (CHEMBL3618036) Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccccn1)-c1ccccc1 Show InChI InChI=1S/C17H13N5O/c1-12-20-16-14(11-19-22(16)13-7-3-2-4-8-13)17(23)21(12)15-9-5-6-10-18-15/h2-11H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120498 (CHEMBL3618039) Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Br)cn1)-c1ccccc1 Show InChI InChI=1S/C17H12BrN5O/c1-11-21-16-14(10-20-23(16)13-5-3-2-4-6-13)17(24)22(11)15-8-7-12(18)9-19-15/h2-10H,1H3	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	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120500 (CHEMBL3618037) Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ncccn1)-c1ccccc1 Show InChI InChI=1S/C16H12N6O/c1-11-20-14-13(10-19-22(14)12-6-3-2-4-7-12)15(23)21(11)16-17-8-5-9-18-16/h2-10H,1H3	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	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50120496 (CHEMBL3618137) Show SMILES COc1ccc(cc1)-n1ncc2c1nc(C)n(-c1nc(cs1)-c1ccc(Cl)cc1)c2=O Show InChI InChI=1S/C22H16ClN5O2S/c1-13-25-20-18(11-24-28(20)16-7-9-17(30-2)10-8-16)21(29)27(13)22-26-19(12-31-22)14-3-5-15(23)6-4-14/h3-12H,1-2H3	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	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research-Ahmedabad Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric...				Bioorg Med Chem Lett 25: 4428-33 (2015) Article DOI: 10.1016/j.bmcl.2015.09.015 BindingDB Entry DOI: 10.7270/Q2XP76RW
					More data for this Ligand-Target Pair