Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'shehzadi' and Initial = 'sa'   

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
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 10 mins by stopped flow assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50276359 (CHEMBL4129303) Show SMILES Cc1ccc2oc(=O)c(cc2c1)-c1cccc(Br)c1 Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-12(7-10)9-14(16(18)19-15)11-3-2-4-13(17)8-11/h2-9H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.134	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red reagent based assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Polyphenol oxidase 2 (Agaricus bisporus (Common mushroom))	BDBM50276368 (CHEMBL4128371) Show SMILES COc1cc(ccc1OCc1ccccc1)C1CC(=NN1c1nc(cs1)-c1ccc(Br)cc1)c1cc2ccccc2oc1=O |c:20| Show InChI InChI=1S/C35H26BrN3O4S/c1-41-33-18-24(13-16-32(33)42-20-22-7-3-2-4-8-22)30-19-28(27-17-25-9-5-6-10-31(25)43-34(27)40)38-39(30)35-37-29(21-44-35)23-11-14-26(36)15-12-23/h2-18,21,30H,19-20H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM15579 (CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...) Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r| Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red reagent based assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's metho...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193852 ((E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydraziny...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Br)cc1 Show InChI InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276360 (CHEMBL4126559) Show SMILES CCN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:4| Show InChI InChI=1S/C18H19N3O2/c1-4-21-12(2)9-10-17(21)20-19-13(3)15-11-14-7-5-6-8-16(14)23-18(15)22/h5-9,11H,4,10H2,1-3H3/b19-13+,20-17-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193866 (3-(4-((2-Chlorophenylamino)methyl)-5-thioxo-4,5-di...) Show SMILES Clc1ccccc1NCn1nc(oc1=S)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C18H12ClN3O3S/c19-13-6-2-3-7-14(13)20-10-22-18(26)25-16(21-22)12-9-11-5-1-4-8-15(11)24-17(12)23/h1-9,20H,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276310 (CHEMBL4127794) Show SMILES CN1C(=O)CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O Show InChI InChI=1S/C16H15N3O3/c1-10(17-18-14-7-8-15(20)19(14)2)12-9-11-5-3-4-6-13(11)22-16(12)21/h3-6,9H,7-8H2,1-2H3/b17-10+,18-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276366 (CHEMBL4129984) Show SMILES CCOC(=O)C1=C(C)N(CC)\C(C1)=N/N=C(\C)c1cc2ccccc2oc1=O |c:5| Show InChI InChI=1S/C21H23N3O4/c1-5-24-14(4)17(20(25)27-6-2)12-19(24)23-22-13(3)16-11-15-9-7-8-10-18(15)28-21(16)26/h7-11H,5-6,12H2,1-4H3/b22-13+,23-19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276369 (CHEMBL4127948) Show SMILES CN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:3| Show InChI InChI=1S/C17H17N3O2/c1-11-8-9-16(20(11)3)19-18-12(2)14-10-13-6-4-5-7-15(13)22-17(14)21/h4-8,10H,9H2,1-3H3/b18-12+,19-16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193869 (3-(4-(Morpholinomethyl)-5-thioxo-4,5-dihydro-1,3,4...) Show SMILES O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1 Show InChI InChI=1S/C16H15N3O4S/c20-15-12(9-11-3-1-2-4-13(11)22-15)14-17-19(16(24)23-14)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276367 (CHEMBL4129191) Show SMILES CC1C\C(=N\N=C(/C)c2cc3ccccc3oc2=O)N(C)C1=O Show InChI InChI=1S/C17H17N3O3/c1-10-8-15(20(3)16(10)21)19-18-11(2)13-9-12-6-4-5-7-14(12)23-17(13)22/h4-7,9-10H,8H2,1-3H3/b18-11+,19-15-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193860 ((E)-3-(2-(2-((2-amino-4-chlorophenyl)(phenyl)methy...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Cl)cc1N Show InChI InChI=1S/C25H17ClN4O2S/c26-17-10-11-18(20(27)13-17)23(15-6-2-1-3-7-15)29-30-25-28-21(14-33-25)19-12-16-8-4-5-9-22(16)32-24(19)31/h1-14H,27H2,(H,28,30)/b29-23+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	459	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM50276361 (CHEMBL4129493) Show SMILES Cc1ccc(c(C)c1)-n1c(cs\c1=N\NC(=O)c1cc2ccccc2oc1=O)-c1cc2ccccc2oc1=O |(6.52,-45.77,;7.43,-44.52,;8.97,-44.68,;9.87,-43.44,;9.24,-42.03,;7.71,-41.87,;7.93,-40.44,;6.8,-43.11,;10.15,-40.79,;11.69,-40.79,;12.17,-39.33,;10.92,-38.42,;9.68,-39.33,;8.21,-38.85,;7,-39.8,;5.6,-39.41,;4.45,-40.44,;5.28,-37.9,;6.42,-36.87,;6.1,-35.36,;7.24,-34.34,;6.93,-32.83,;5.46,-32.35,;4.32,-33.38,;4.64,-34.88,;3.49,-35.91,;3.8,-37.42,;2.66,-38.46,;12.6,-42.04,;14.13,-41.87,;15.03,-43.13,;16.56,-42.98,;17.45,-44.22,;16.82,-45.63,;15.29,-45.78,;14.39,-44.53,;12.86,-44.69,;11.97,-43.45,;10.46,-43.84,)| Show InChI InChI=1S/C30H21N3O5S/c1-17-11-12-23(18(2)13-17)33-24(21-14-19-7-3-5-9-25(19)37-28(21)35)16-39-30(33)32-31-27(34)22-15-20-8-4-6-10-26(20)38-29(22)36/h3-16H,1-2H3,(H,31,34)/b32-30+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf intestinal alkaline phosphatase using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 ...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's metho...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	2.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193864 (3-(4-((Butylamino)methyl)-5-thioxo-4,5-dihydro-1,3...) Show SMILES CCCCNCn1nc(oc1=S)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C16H17N3O3S/c1-2-3-8-17-10-19-16(23)22-14(18-19)12-9-11-6-4-5-7-13(11)21-15(12)20/h4-7,9,17H,2-3,8,10H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's metho...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM152478 (1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl...) Show SMILES COc1cccc2cc(-c3csc(NC(=S)Nc4ccc(Cl)cc4)n3)c(=O)oc12 Show InChI InChI=1S/C20H14ClN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's metho...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM152467 (1-(4-Fluorophenyl)-3-(4-(6-nitro-2-oxo-2H-chromen-...) Show SMILES [O-][N+](=O)c1ccc2oc(=O)c(cc2c1)-c1csc(NC(=O)Nc2ccc(F)cc2)n1 Show InChI InChI=1S/C19H11FN4O5S/c20-11-1-3-12(4-2-11)21-18(26)23-19-22-15(9-30-19)14-8-10-7-13(24(27)28)5-6-16(10)29-17(14)25/h1-9H,(H2,21,22,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's meth...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50276371 (CHEMBL4128061) Show SMILES Oc1ccc2c(CC(=O)NCCCCCCCNC(=O)c3cccc4c3[nH]c3ccccc3c4=O)cc(=O)oc2c1 Show InChI InChI=1S/C32H31N3O6/c36-21-13-14-22-20(18-29(38)41-27(22)19-21)17-28(37)33-15-6-2-1-3-7-16-34-32(40)25-11-8-10-24-30(25)35-26-12-5-4-9-23(26)31(24)39/h4-5,8-14,18-19,36H,1-3,6-7,15-17H2,(H,33,37)(H,34,40)(H,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured at 1 min ti...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Lipoxygenase (Glycine max)	BDBM50276365 (CHEMBL4127281) Show SMILES Oc1c(\C=C\n2cnc3c(ncnc23)N2CCCCC2)c(=O)oc2ccccc12 Show InChI InChI=1S/C21H19N5O3/c27-18-14-6-2-3-7-16(14)29-21(28)15(18)8-11-26-13-24-17-19(22-12-23-20(17)26)25-9-4-1-5-10-25/h2-3,6-8,11-13,27H,1,4-5,9-10H2/b11-8+	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of soybean lipoxygenase				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50327939 (7-methoxytacrine | CHEMBL1256415) Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1 Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured at 1 min ti...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Polyphenol oxidase 2 (Agaricus bisporus (Common mushroom))	BDBM50031467 (5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...) Show SMILES OCc1cc(=O)c(O)co1 Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's meth...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Lipoxygenase (Glycine max)	BDBM50276370 (CHEMBL4126039) Show SMILES Oc1c(\C=C\n2cnc3c(NCc4ccccc4)ncnc23)c(=O)oc2ccccc12 Show InChI InChI=1S/C23H17N5O3/c29-20-16-8-4-5-9-18(16)31-23(30)17(20)10-11-28-14-27-19-21(25-13-26-22(19)28)24-12-15-6-2-1-3-7-15/h1-11,13-14,29H,12H2,(H,24,25,26)/b11-10+	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of soybean lipoxygenase				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Lipoxygenase (Glycine max)	BDBM32020 (4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...) Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of soybean lipoxygenase				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50276371 (CHEMBL4128061) Show SMILES Oc1ccc2c(CC(=O)NCCCCCCCNC(=O)c3cccc4c3[nH]c3ccccc3c4=O)cc(=O)oc2c1 Show InChI InChI=1S/C32H31N3O6/c36-21-13-14-22-20(18-29(38)41-27(22)19-21)17-28(37)33-15-6-2-1-3-7-16-34-32(40)25-11-8-10-24-30(25)35-26-12-5-4-9-23(26)31(24)39/h4-5,8-14,18-19,36H,1-3,6-7,15-17H2,(H,33,37)(H,34,40)(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50276360 (CHEMBL4126559) Show SMILES CCN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:4| Show InChI InChI=1S/C18H19N3O2/c1-4-21-12(2)9-10-17(21)20-19-13(3)15-11-14-7-5-6-8-16(14)23-18(15)22/h5-9,11H,4,10H2,1-3H3/b19-13+,20-17-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50276369 (CHEMBL4127948) Show SMILES CN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:3| Show InChI InChI=1S/C17H17N3O2/c1-11-8-9-16(20(11)3)19-18-12(2)14-10-13-6-4-5-7-15(13)22-17(14)21/h4-8,10H,9H2,1-3H3/b18-12+,19-16-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50276366 (CHEMBL4129984) Show SMILES CCOC(=O)C1=C(C)N(CC)\C(C1)=N/N=C(\C)c1cc2ccccc2oc1=O |c:5| Show InChI InChI=1S/C21H23N3O4/c1-5-24-14(4)17(20(25)27-6-2)12-19(24)23-22-13(3)16-11-15-9-7-8-10-18(15)28-21(16)26/h7-11H,5-6,12H2,1-4H3/b22-13+,23-19-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50276367 (CHEMBL4129191) Show SMILES CC1C\C(=N\N=C(/C)c2cc3ccccc3oc2=O)N(C)C1=O Show InChI InChI=1S/C17H17N3O3/c1-10-8-15(20(3)16(10)21)19-18-11(2)13-9-12-6-4-5-7-14(12)23-17(13)22/h4-7,9-10H,8H2,1-3H3/b18-11+,19-15-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50276310 (CHEMBL4127794) Show SMILES CN1C(=O)CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O Show InChI InChI=1S/C16H15N3O3/c1-10(17-18-14-7-8-15(20)19(14)2)12-9-11-5-3-4-6-13(11)22-16(12)21/h3-6,9H,7-8H2,1-2H3/b17-10+,18-14-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair