Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50000044   

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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50239593 (CHEMBL4096550) Show SMILES CCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H�pital Saint-Fran�ois d'Assise Curated by ChEMBL					Assay Description Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...				J Med Chem 60: 4963-4982 (2017) Article DOI: 10.1021/acs.jmedchem.7b00343 BindingDB Entry DOI: 10.7270/Q2JM2CSD
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50239591 (CHEMBL4104764) Show SMILES CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)cc(OC)c1 Show InChI InChI=1S/C21H26N2O6S/c1-4-5-10-22-11-12-23(21(22)24)16-6-8-20(9-7-16)30(25,26)29-19-14-17(27-2)13-18(15-19)28-3/h6-9,13-15H,4-5,10-12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H�pital Saint-Fran�ois d'Assise Curated by ChEMBL					Assay Description Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...				J Med Chem 60: 4963-4982 (2017) Article DOI: 10.1021/acs.jmedchem.7b00343 BindingDB Entry DOI: 10.7270/Q2JM2CSD
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50239592 (CHEMBL4078072) Show SMILES CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H�pital Saint-Fran�ois d'Assise Curated by ChEMBL					Assay Description Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...				J Med Chem 60: 4963-4982 (2017) Article DOI: 10.1021/acs.jmedchem.7b00343 BindingDB Entry DOI: 10.7270/Q2JM2CSD
					More data for this Ligand-Target Pair