Compile Data Set for Download or QSAR

Found 221 hits with Last Name = 'gutti' and Initial = 'g'   

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
Estrogen receptor (Homo sapiens (Human))	BDBM50254908 (4-[1-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin...) Show SMILES Cc1c(nn(c1-c1ccc(OCCN2CCCCC2)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of ERalpha in human MCF7 cells				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50528756 (CHEMBL4470128) Show SMILES CN(C)c1ccc(cn1)-c1nc2cc([125I])ccc2o1 Show InChI InChI=1S/C14H12IN3O/c1-18(2)13-6-3-9(8-16-13)14-17-11-7-10(15)4-5-12(11)19-14/h3-8H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from human amyloid beta(1-42) aggregates incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50458333 (CHEMBL4210820) Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C(=O)N(C(C1=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C28H20Cl2N2O6S2/c29-21-11-15-23(16-12-21)39(35,36)31-25(19-7-3-1-4-8-19)27(33)32(26(28(31)34)20-9-5-2-6-10-20)40(37,38)24-17-13-22(30)14-18-24/h1-18,25-26H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition b...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50458333 (CHEMBL4210820) Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C(=O)N(C(C1=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C28H20Cl2N2O6S2/c29-21-11-15-23(16-12-21)39(35,36)31-25(19-7-3-1-4-8-19)27(33)32(26(28(31)34)20-9-5-2-6-10-20)40(37,38)24-17-13-22(30)14-18-24/h1-18,25-26H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Competitive inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50528740 (CHEMBL4536953) Show SMILES Nc1ccc2oc(nc2c1)N1CCN(CC1)C(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C18H17BrN4O2/c19-13-3-1-12(2-4-13)17(24)22-7-9-23(10-8-22)18-21-15-11-14(20)5-6-16(15)25-18/h1-6,11H,7-10,20H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide as substrate measured at 2 mins interval for 10 mins...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50525255 (CHEMBL3754505) Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(Cc2ccccc2)=CC2=CC(=O)CC[C@]12C |r,c:24,t:26| Show InChI InChI=1S/C26H30O2/c1-25-12-10-20(27)16-19(25)15-18(14-17-6-4-3-5-7-17)24-21-8-9-23(28)26(21,2)13-11-22(24)25/h3-7,15-16,21-22,24H,8-14H2,1-2H3/t21-,22-,24-,25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50525268 (CHEMBL3753089) Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(CCc2ccccc2)=CC2=CC(=O)CC[C@]12C |r,c:25,t:27| Show InChI InChI=1S/C27H32O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,16-17,22-23,25H,8-15H2,1-2H3/t22-,23-,25-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	174	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM9454 (7-(benzyloxy)-3-phenyl-2-[(pyridin-4-ylmethyl)sulf...) Show SMILES O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12 Show InChI InChI=1S/C28H21NO3S/c30-27-24-12-11-23(31-18-20-7-3-1-4-8-20)17-25(24)32-28(26(27)22-9-5-2-6-10-22)33-19-21-13-15-29-16-14-21/h1-17H,18-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human placental microsome aromatase using [1beta[3H]]androst-4-ene-3,17-dione as substrate after 15 mins in presence of NADPH by liquid...				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50525262 (CHEMBL4444347) Show SMILES COc1c2CCc3cc(\C=N\NC(=S)NC4CCCCC4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)cc3C(=O)c12 Show InChI InChI=1S/C33H31N3O8S/c1-14-10-19-20(12-21(14)37)27(38)25-26(28(19)39)31(44-2)18-9-8-15-11-16(13-34-36-33(45)35-17-6-4-3-5-7-17)23(32(42)43)29(40)22(15)24(18)30(25)41/h10-13,17,37,40-41H,3-9H2,1-2H3,(H,42,43)(H2,35,36,45)/b34-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 20 mins by scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528740 (CHEMBL4536953) Show SMILES Nc1ccc2oc(nc2c1)N1CCN(CC1)C(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C18H17BrN4O2/c19-13-3-1-12(2-4-13)17(24)22-7-9-23(10-8-22)18-21-15-11-14(20)5-6-16(15)25-18/h1-6,11H,7-10,20H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Non-competitive inhibition of equine serum BuChE using varying levels of butyrylthiocholine iodide as substrate measured at 2 mins interval for 10 mi...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50254908 (4-[1-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin...) Show SMILES Cc1c(nn(c1-c1ccc(OCCN2CCCCC2)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of ERbeta in human MCF7 cells				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM9461 (5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...) Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate after 15 mins in presence of NADPH by liquid scin...				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50370691 (CHEMBL1628004) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50073853 (CHEMBL33862 | Sulfamic acid 4-{(E)-1-[4-(2-dimethy...) Show SMILES CC\C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C26H30N2O4S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(27,29)30)21-10-14-23(15-11-21)31-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3,(H2,27,29,30)/b26-25+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.59E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50073852 (CHEMBL32172 | Sulfamic acid 4-{(Z)-1-[4-(2-dimethy...) Show SMILES CC\C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C26H30N2O4S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(27,29)30)21-10-14-23(15-11-21)31-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3,(H2,27,29,30)/b26-25-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50525253 (CHEMBL4518283) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)C[C@H](c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of ERalpha in human MCF7 cells after 36 hrs by Western blot analysis				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50118551 (CHEMBL137392 | Sulfamic acid 2-tert-butyl-4-oxo-4H...) Show SMILES CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1 Show InChI InChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0470	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50118567 (CHEMBL137692 | Sulfamic acid 2-nonyl-4-oxo-4H-chro...) Show SMILES CCCCCCCCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1 Show InChI InChI=1S/C18H25NO5S/c1-2-3-4-5-6-7-8-9-14-13-17(20)16-12-15(24-25(19,21)22)10-11-18(16)23-14/h10-13H,2-9H2,1H3,(H2,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0890	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50525257 (CHEMBL4520995) Show SMILES [O-][N+](=O)c1ccc(cc1)N(Cc1ccc(Br)cc1)n1cnnc1 Show InChI InChI=1S/C15H12BrN5O2/c16-13-3-1-12(2-4-13)9-20(19-10-17-18-11-19)14-5-7-15(8-6-14)21(22)23/h1-8,10-11H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate by liquid scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50369432 (CHEMBL1627465) Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1 Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50525260 (CHEMBL4465348) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)c(F)c1 Show InChI InChI=1S/C16H13FN6O3S/c17-16-7-15(26-27(19,24)25)6-3-13(16)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50121079 (CHEMBL3622064) Show SMILES NS(=O)(=O)Oc1ccc2cc(CN(c3ccc(cc3)C#N)n3cnnc3)ccc2c1Br Show InChI InChI=1S/C20H15BrN6O3S/c21-20-18-7-3-15(9-16(18)4-8-19(20)30-31(23,28)29)11-27(26-12-24-25-13-26)17-5-1-14(10-22)2-6-17/h1-9,12-13H,11H2,(H2,23,28,29)	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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50121105 (CHEMBL3622055) Show SMILES Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C17H14ClN5OS/c18-16-9-15(5-6-17(16)24)25-8-7-23(22-11-20-21-12-22)14-3-1-13(10-19)2-4-14/h1-6,9,11-12,24H,7-8H2	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	0.260	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50118560 (CHEMBL262050 | Sulfamic acid 2-adamantan-1-yl-4-ox...) Show SMILES NS(=O)(=O)Oc1ccc2sc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23| Show InChI InChI=1S/C19H21NO4S2/c20-26(22,23)24-14-1-2-17-15(6-14)16(21)7-18(25-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using 4-MUS as substrate				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50291665 (CHEMBL4165327) Show SMILES [Br-].COc1cc2CC(Cc3cc[n+](Cc4ccccc4)cc3Br)C(=O)c2cc1OC Show InChI InChI=1S/C24H23BrNO3.BrH/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16;/h3-9,12-13,15,19H,10-11,14H2,1-2H3;1H/q+1;/p-1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50369431 (CHEMBL1627878) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1 Show InChI InChI=1S/C25H31NO4S/c1-24-13-11-21-20-10-8-19(30-31(26,28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27H,7,9,11-14,16H2,1H3,(H2,26,28,29)/t21-,22-,23+,24+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate by liquid scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50047259 (4-(1-(1H-imidazol-1-yl)vinyl)benzonitrile | 4-(1-I...) Show SMILES C=C(c1ccc(cc1)C#N)n1ccnc1 Show InChI InChI=1S/C12H9N3/c1-10(15-7-6-14-9-15)12-4-2-11(8-13)3-5-12/h2-7,9H,1H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50369432 (CHEMBL1627465) Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1 Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1	PDB MMDB 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
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]DHEAS as substrate after 18 hrs				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50121078 (CHEMBL3622063) Show SMILES NS(=O)(=O)Oc1ccc2cc(CN(c3ccc(cc3)C#N)n3cnnc3)ccc2c1Cl Show InChI InChI=1S/C20H15ClN6O3S/c21-20-18-7-3-15(9-16(18)4-8-19(20)30-31(23,28)29)11-27(26-12-24-25-13-26)17-5-1-14(10-22)2-6-17/h1-9,12-13H,11H2,(H2,23,28,29)	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	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10019 ((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50525260 (CHEMBL4465348) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)c(F)c1 Show InChI InChI=1S/C16H13FN6O3S/c17-16-7-15(26-27(19,24)25)6-3-13(16)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50041611 ((2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRY...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of Fluormone-ES2 binding affinity to ERalpha (unknown origin) after 2 hrs by fluorescent polarization based competition binding assay				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Steryl-sulfatase (Homo sapiens (Human))	BDBM50121196 (CHEMBL3622029) Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCC(F)(F)F)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r| Show InChI InChI=1S/C21H25F3N2O5S/c1-20-7-6-15-14-5-3-13(31-32(25,29)30)10-12(14)2-4-16(15)17(20)11-18(27)26(19(20)28)9-8-21(22,23)24/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H2,25,29,30)/t15-,16-,17+,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50525263 (CHEMBL4444074) Show SMILES CC(C)(C#N)c1cc(CSc2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1 Show InChI InChI=1S/C20H21N5O3S2/c1-20(2,12-21)17-8-15(10-25-14-23-13-24-25)7-16(9-17)11-29-19-5-3-18(4-6-19)28-30(22,26)27/h3-9,13-14H,10-11H2,1-2H3,(H2,22,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of ERalpha (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50369431 (CHEMBL1627878) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1 Show InChI InChI=1S/C25H31NO4S/c1-24-13-11-21-20-10-8-19(30-31(26,28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27H,7,9,11-14,16H2,1H3,(H2,26,28,29)/t21-,22-,23+,24+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]DHEAS as substrate after 18 hrs				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50525261 (CHEMBL4436482) Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(N)(=O)=O |r,t:29| Show InChI InChI=1S/C30H45NO4S/c1-27(2,3)21-8-6-20(7-9-21)19-30(32)17-14-26-24-11-10-22-18-23(35-36(31,33)34)12-15-28(22,4)25(24)13-16-29(26,30)5/h6-10,23-26,32H,11-19H2,1-5H3,(H2,31,33,34)/t23-,24+,25-,26-,28-,29-,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) expressed in HEK293 cells using [3H]DHEAS as substrate after 2 hrs by liquid scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM13080 (CGS 27023A Analog 3 | N-hydroxy-2-[(4-methoxybenze...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO Show InChI InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescenc...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50458333 (CHEMBL4210820) Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C(=O)N(C(C1=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C28H20Cl2N2O6S2/c29-21-11-15-23(16-12-21)39(35,36)31-25(19-7-3-1-4-8-19)27(33)32(26(28(31)34)20-9-5-2-6-10-20)40(37,38)24-17-13-22(30)14-18-24/h1-18,25-26H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescenc...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10019 ((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
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	21	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for ...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
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	22	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50363594 (CHEMBL1627429) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc(Br)c1 Show InChI InChI=1S/C25H29BrO2/c1-24-11-9-21-20-8-6-19(27)14-17(20)5-7-22(21)23(24)10-12-25(24,28)15-16-3-2-4-18(26)13-16/h2-4,6,8,13-14,21-23,27-28H,5,7,9-12,15H2,1H3/t21-,22-,23+,24+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50121078 (CHEMBL3622063) Show SMILES NS(=O)(=O)Oc1ccc2cc(CN(c3ccc(cc3)C#N)n3cnnc3)ccc2c1Cl Show InChI InChI=1S/C20H15ClN6O3S/c21-20-18-7-3-15(9-16(18)4-8-19(20)30-31(23,28)29)11-27(26-12-24-25-13-26)17-5-1-14(10-22)2-6-17/h1-9,12-13H,11H2,(H2,23,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50366532 (CHEMBL518966) Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin)				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50197875 (CHEMBL3910142) Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12 Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111613 BindingDB Entry DOI: 10.7270/Q2GQ726C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50458333 (CHEMBL4210820) Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C(=O)N(C(C1=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C28H20Cl2N2O6S2/c29-21-11-15-23(16-12-21)39(35,36)31-25(19-7-3-1-4-8-19)27(33)32(26(28(31)34)20-9-5-2-6-10-20)40(37,38)24-17-13-22(30)14-18-24/h1-18,25-26H	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for ...				Eur J Med Chem 150: 87-101 (2018) Article DOI: 10.1016/j.ejmech.2018.02.078 BindingDB Entry DOI: 10.7270/Q2SJ1P72
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50121058 (CHEMBL275331) Show SMILES Cc1c(C)c(=O)oc2cc(OS(N)(=O)=O)ccc12 Show InChI InChI=1S/C11H11NO5S/c1-6-7(2)11(13)16-10-5-8(3-4-9(6)10)17-18(12,14)15/h3-5H,1-2H3,(H2,12,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50525266 (CHEMBL4547986) Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCC2=[N+]3C(C=C2)=CC2=CC=C(C)C2[B-]3(F)F)cc1)c1ccccc1 |c:34,36,t:31,38,40| Show InChI InChI=1S/C44H50BF2N3O3/c1-3-41(33-11-7-6-8-12-33)43(34-15-22-39(51)23-16-34)35-17-24-40(25-18-35)53-30-29-48-27-9-4-5-10-28-49-42(52)26-21-37-19-20-38-31-36-14-13-32(2)44(36)45(46,47)50(37)38/h6-8,11-20,22-25,31,44,48,51H,3-5,9-10,21,26-30H2,1-2H3,(H,49,52)/b43-41-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of ERalpha (unknown origin) after 18 hrs by dual luciferase reporter gene assay				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 BindingDB Entry DOI: 10.7270/Q2W099B9
					More data for this Ligand-Target Pair

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