Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'shah' and Initial = 'sj'   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596624 (CHEMBL5204261) Show SMILES CC(C)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596640 (CHEMBL5194775) Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2 |TLB:23:22:25:19.18.17,23:18:25:22.24.21,THB:21:22:25.20.19:17,21:20:22.24.23:17| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596640 (CHEMBL5194775) Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2 |TLB:23:22:25:19.18.17,23:18:25:22.24.21,THB:21:22:25.20.19:17,21:20:22.24.23:17| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596637 (CHEMBL5188202) Show SMILES Clc1ncccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223077 ((E)-N'-(4'-Hydroxy-3-methoxybenzylidene)is...) Show SMILES COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O Show InChI InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596637 (CHEMBL5188202) Show SMILES Clc1ncccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223080 ((E)-N'-(1-(3-(4-fluorophenyl)-5-phenyl-4,5-dih...) Show SMILES C\C(=N/NC(=O)c1ccncc1)N1N=C(CC1c1ccccc1)c1ccc(F)cc1 |c:14| Show InChI InChI=1S/C23H20FN5O/c1-16(26-27-23(30)19-11-13-25-14-12-19)29-22(18-5-3-2-4-6-18)15-21(28-29)17-7-9-20(24)10-8-17/h2-14,22H,15H2,1H3,(H,27,30)/b26-16+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223079 ((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...) Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1 Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223076 ((E)-N'-(3'-Nitrobenzylidene)isonicotinohyd...) Show SMILES [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccncc2)c1 Show InChI InChI=1S/C13H10N4O3/c18-13(11-4-6-14-7-5-11)16-15-9-10-2-1-3-12(8-10)17(19)20/h1-9H,(H,16,18)/b15-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50506158 (CHEMBL4521594) Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	211	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223072 ((E)-N'-(4'-Bromobenzylidene)isonicotinohyd...) Show SMILES Brc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C13H10BrN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223074 ((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...) Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme (Bos taurus (Cattle))	BDBM223077 ((E)-N'-(4'-Hydroxy-3-methoxybenzylidene)is...) Show SMILES COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O Show InChI InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223080 ((E)-N'-(1-(3-(4-fluorophenyl)-5-phenyl-4,5-dih...) Show SMILES C\C(=N/NC(=O)c1ccncc1)N1N=C(CC1c1ccccc1)c1ccc(F)cc1 |c:14| Show InChI InChI=1S/C23H20FN5O/c1-16(26-27-23(30)19-11-13-25-14-12-19)29-22(18-5-3-2-4-6-18)15-21(28-29)17-7-9-20(24)10-8-17/h2-14,22H,15H2,1H3,(H,27,30)/b26-16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223073 ((E)-N'-(4'-Fluorobenzylidene)isonicotinohy...) Show SMILES Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223075 ((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...) Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1 Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM167896 (3-(3′-Nitrophenyl)pyrido[2,3-b]pyrazine (6n)) Show SMILES [O-][N+](=O)c1cccc(c1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C13H8N4O2/c18-17(19)10-4-1-3-9(7-10)12-8-15-11-5-2-6-14-13(11)16-12/h1-8H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	466	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme (Bos taurus (Cattle))	BDBM223074 ((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...) Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM167885 (3-(3′-Methylphenyl)pyrido[2,3-b]pyrazine (6c...) Show SMILES Cc1cccc(c1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C14H11N3/c1-10-4-2-5-11(8-10)13-9-16-12-6-3-7-15-14(12)17-13/h2-9H,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	583	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM223071 ((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...) Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223077 ((E)-N'-(4'-Hydroxy-3-methoxybenzylidene)is...) Show SMILES COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O Show InChI InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596635 (CHEMBL5184546) Show SMILES NS(=O)(=O)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:23:22:25:19.18.17,23:18:25:22.24.21,THB:21:22:25.20.19:17,21:20:22.24.23:17| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	699	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM50596629 (CHEMBL5200337) Show SMILES COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC |TLB:19:18:21:15.14.13,19:14:21:18.20.17,THB:17:18:21.16.15:13,17:16:18.20.19:13| Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	732	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596635 (CHEMBL5184546) Show SMILES NS(=O)(=O)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:23:22:25:19.18.17,23:18:25:22.24.21,THB:21:22:25.20.19:17,21:20:22.24.23:17| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	796	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM50596632 (CHEMBL5187239) Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)=O)n3)c(c2)S(O)(=O)=O)cc1S(O)(=O)=O Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	890	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM167888 (3-(3′-Fluorophenyl)pyrido[2,3-b]pyrazine (6f...) Show SMILES Fc1cccc(c1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C13H8FN3/c14-10-4-1-3-9(7-10)12-8-16-11-5-2-6-15-13(11)17-12/h1-8H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	899	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme (Bos taurus (Cattle))	BDBM223080 ((E)-N'-(1-(3-(4-fluorophenyl)-5-phenyl-4,5-dih...) Show SMILES C\C(=N/NC(=O)c1ccncc1)N1N=C(CC1c1ccccc1)c1ccc(F)cc1 |c:14| Show InChI InChI=1S/C23H20FN5O/c1-16(26-27-23(30)19-11-13-25-14-12-19)29-22(18-5-3-2-4-6-18)15-21(28-29)17-7-9-20(24)10-8-17/h2-14,22H,15H2,1H3,(H,27,30)/b26-16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM50596625 (CHEMBL5174645) Show SMILES Oc1c(Cl)cc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl |TLB:19:18:21:15.14.13,19:14:21:18.20.17,THB:17:18:21.16.15:13,17:16:18.20.19:13| Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Rattus norvegicus (Rat))	BDBM223071 ((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...) Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596633 (CHEMBL5174595) Show SMILES Oc1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596638 (CHEMBL5184167) Show SMILES Oc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:18:17:20:14.13.12,18:13:20:17.19.16,THB:16:17:20.15.14:12,16:15:17.19.18:12| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM167890 (3-(3′-Chlorophenyl)pyrido[2,3-b]pyrazine (6h...) Show SMILES Clc1cccc(c1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C13H8ClN3/c14-10-4-1-3-9(7-10)12-8-16-11-5-2-6-15-13(11)17-12/h1-8H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596637 (CHEMBL5188202) Show SMILES Clc1ncccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596625 (CHEMBL5174645) Show SMILES Oc1c(Cl)cc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl |TLB:19:18:21:15.14.13,19:14:21:18.20.17,THB:17:18:21.16.15:13,17:16:18.20.19:13| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596626 (CHEMBL5175938) Show SMILES [O-][N+](=O)c1ccc(Cl)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1 |TLB:22:21:24:18.17.16,22:17:24:21.23.20,THB:20:21:24.19.18:16,20:19:21.23.22:16| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223075 ((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...) Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1 Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596638 (CHEMBL5184167) Show SMILES Oc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:18:17:20:14.13.12,18:13:20:17.19.16,THB:16:17:20.15.14:12,16:15:17.19.18:12| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM50596631 (CHEMBL1615626) Show SMILES Cc1cc(\N=N\c2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM223075 ((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...) Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1 Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.44E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM223079 ((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...) Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1 Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.46E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50596633 (CHEMBL5174595) Show SMILES Oc1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:20:19:22:16.15.14,20:15:22:19.21.18,THB:18:19:22.17.16:14,18:17:19.21.20:14| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50596630 (CHEMBL5172961) Show SMILES Cc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 |TLB:18:17:20:14.13.12,18:13:20:17.19.16,THB:16:17:20.15.14:12,16:15:17.19.18:12| Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114162 BindingDB Entry DOI: 10.7270/Q2S46X0K
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223071 ((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...) Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.67E+3	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM223074 ((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...) Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1 Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.74E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme (Bos taurus (Cattle))	BDBM223076 ((E)-N'-(3'-Nitrobenzylidene)isonicotinohyd...) Show SMILES [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccncc2)c1 Show InChI InChI=1S/C13H10N4O3/c18-13(11-4-6-14-7-5-11)16-15-9-10-2-1-3-12(8-10)17(19)20/h1-9H,(H,16,18)/b15-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.82E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM167896 (3-(3′-Nitrophenyl)pyrido[2,3-b]pyrazine (6n)) Show SMILES [O-][N+](=O)c1cccc(c1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C13H8N4O2/c18-17(19)10-4-1-3-9(7-10)12-8-15-11-5-2-6-14-13(11)16-12/h1-8H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.89E+3	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM223076 ((E)-N'-(3'-Nitrobenzylidene)isonicotinohyd...) Show SMILES [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccncc2)c1 Show InChI InChI=1S/C13H10N4O3/c18-13(11-4-6-14-7-5-11)16-15-9-10-2-1-3-12(8-10)17(19)20/h1-9H,(H,16,18)/b15-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.4	37
Quaid-I-Azam University					Assay Description The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM223077 ((E)-N'-(4'-Hydroxy-3-methoxybenzylidene)is...) Show SMILES COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O Show InChI InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.92E+3	n/a	n/a	n/a	n/a	9.8	37
Quaid-I-Azam University					Assay Description The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...				Chem Biol Drug Des 89: 365-370 (2017) Article DOI: 10.1111/cbdd.12861 BindingDB Entry DOI: 10.7270/Q2F47N10
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM167895 (3-(4′-Nitrophenyl)pyrido[2,3-b]pyrazine (6m)) Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cnc2cccnc2n1 Show InChI InChI=1S/C13H8N4O2/c18-17(19)10-5-3-9(4-6-10)12-8-15-11-2-1-7-14-13(11)16-12/h1-8H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	8.0	25
University of Karachi					Assay Description A 96-microliter well plate was used for screening purpose. Each pyridopyrazine derivative was first dissolved in dimethyl sulfoxide to prepare the st...				Chem Biol Drug Des 86: 1115-20 (2015) Article DOI: 10.1111/cbdd.12579 BindingDB Entry DOI: 10.7270/Q2445K79
					More data for this Ligand-Target Pair

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