Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50010718   

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
Steryl-sulfatase (Homo sapiens (Human))	BDBM13058 (6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...) Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1 Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate incubated for 20 hrs by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM13058 (6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...) Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1 Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541451 (CHEMBL4635151) Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:10:12:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.21:13,20:18:15:21.12.13,20:12:15:19.17.18| Show InChI InChI=1S/C17H22N2O4S/c18-24(21,22)23-15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)	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
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate incubated for 20 hrs by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541453 (CHEMBL4637433) Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21| Show InChI InChI=1S/C17H21ClN2O4S/c18-14-6-13(1-2-15(14)24-25(19,22)23)16(21)20-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)(H2,19,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541452 (CHEMBL4646243) Show SMILES NS(=O)(=O)Oc1ccc(cc1F)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21| Show InChI InChI=1S/C17H21FN2O4S/c18-14-6-13(1-2-15(14)24-25(19,22)23)16(21)20-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)(H2,19,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541454 (CHEMBL4636936) Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21| Show InChI InChI=1S/C17H21BrN2O4S/c18-14-6-13(1-2-15(14)24-25(19,22)23)16(21)20-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)(H2,19,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541451 (CHEMBL4635151) Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:10:12:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.21:13,20:18:15:21.12.13,20:12:15:19.17.18| Show InChI InChI=1S/C17H22N2O4S/c18-24(21,22)23-15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50541453 (CHEMBL4637433) Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21| Show InChI InChI=1S/C17H21ClN2O4S/c18-14-6-13(1-2-15(14)24-25(19,22)23)16(21)20-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)(H2,19,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate incubated for 20 hrs by scintillation spectrometry analysis				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115406 BindingDB Entry DOI: 10.7270/Q2ZG6WSG
					More data for this Ligand-Target Pair