Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'difrancesco' and Initial = 'br'   

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
Aromatase (Homo sapiens (Human))	BDBM50442766 (CHEMBL2443358) Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442776 (CHEMBL2443348) Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360383 (CHEMBL1933700) Show SMILES O[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C17H17N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16-17,21H,13H2/t16-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360381 (CHEMBL1933694) Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442767 (CHEMBL2443357) Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360382 (CHEMBL1933699) Show SMILES COCO[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442777 (CHEMBL2443365) Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442770 (CHEMBL2443354) Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360380 (CHEMBL1933693) Show SMILES O=C(O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H21N3O2/c28-24(21-14-8-3-9-15-21)29-23(20-12-6-2-7-13-20)22(18-27-17-16-25-26-27)19-10-4-1-5-11-19/h1-17,22-23H,18H2/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442771 (CHEMBL2443353) Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442775 (CHEMBL2443349) Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442764 (CHEMBL2443360) Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442768 (CHEMBL2443356) Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442773 (CHEMBL2443351) Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442765 (CHEMBL2443359) Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442769 (CHEMBL2443355) Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	237	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360384 (CHEMBL1933701) Show SMILES CC(=O)O[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442774 (CHEMBL2443350) Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442762 (CHEMBL2443362) Show SMILES CC(=O)O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM31768 (CHEMBL295698 | Ketoconazole | Nizoral | Panfungol) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM31768 (CHEMBL295698 | Ketoconazole | Nizoral | Panfungol) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442761 (CHEMBL2443364) Show SMILES CC(=O)O[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	647	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360378 (CHEMBL1933690) Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442772 (CHEMBL2443352) Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50442763 (CHEMBL2443361) Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	841	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay				Bioorg Med Chem Lett 23: 6060-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.030 BindingDB Entry DOI: 10.7270/Q2QJ7JQB
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50360379 (CHEMBL1933692) Show SMILES O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466399 (CHEMBL4293388) Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Partial mixed inhibition of Streptococcus pneumoniae apo-Pgda using N,N',N\"-triacetyl chitotriose as substrate in presence of ZnCl2 by fluorescamine...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50360379 (CHEMBL1933692) Show SMILES O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of CYP1A1				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50360380 (CHEMBL1933693) Show SMILES O=C(O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H21N3O2/c28-24(21-14-8-3-9-15-21)29-23(20-12-6-2-7-13-20)22(18-27-17-16-25-26-27)19-10-4-1-5-11-19/h1-17,22-23H,18H2/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of CYP1A1				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466409 (CHEMBL4286586) Show SMILES [Na;v0+].[#6]P([#8-])(=O)[#7]-[#6@@H]-1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6]-c2ccccc2)-[#6@@H](-[#6]-[#8])-[#8]-[#6@H]-1-[#8]-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C21H28NO7P.Na/c1-30(25,26)22-18-19(24)20(27-13-15-8-4-2-5-9-15)17(12-23)29-21(18)28-14-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17-,18-,19-,20-,21-;/m1./s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of His6-tagged Streptococcus pneumoniae Pgda C-terminal de-N-acetylase domain (232 to 431 residues) expressed in Escherichia coli BL21 (DE...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466403 (CHEMBL4292978) Show SMILES [Na;v0+].[#6]-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6]-c2ccccc2)-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#7]P([#6])([#8-])=O |r| Show InChI InChI=1S/C15H24NO7P.Na/c1-21-15-12(16-24(2,19)20)14(18)13(17)11(23-15)9-22-8-10-6-4-3-5-7-10;/h3-7,11-15,17-18H,8-9H2,1-2H3,(H2,16,19,20);/q;+1/p-1/t11-,12-,13-,14-,15-;/m1./s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of His6-tagged Streptococcus pneumoniae Pgda C-terminal de-N-acetylase domain (232 to 431 residues) expressed in Escherichia coli BL21 (DE...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50360383 (CHEMBL1933700) Show SMILES O[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C17H17N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16-17,21H,13H2/t16-,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.08E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50360378 (CHEMBL1933690) Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.12E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 718-22 (2011) Article DOI: 10.1016/j.bmcl.2011.10.039 BindingDB Entry DOI: 10.7270/Q2PV6KS2
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466399 (CHEMBL4293388) Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466399 (CHEMBL4293388) Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466402 (CHEMBL4291068) Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466399 (CHEMBL4293388) Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466402 (CHEMBL4291068) Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466402 (CHEMBL4291068) Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466399 (CHEMBL4293388) Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466402 (CHEMBL4291068) Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466410 (CHEMBL4294745) Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO5S/c1-9(18)16-12-14(22)13(19)11(7-17)21-15(12)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19,22H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466404 (CHEMBL4282480) Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H23O8P/c1-21-24(19,20)9-11-13(17)14(18)12(7-16)23-15(11)22-8-10-5-3-2-4-6-10/h2-6,11-18H,7-9H2,1H3,(H,19,20)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466405 (CHEMBL4289694) Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(23)21(24)19(14-28-12-16-8-4-2-5-9-16)30-22(18)29-13-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466398 (CHEMBL4279006) Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(24)21(28-13-16-8-4-2-5-9-16)19(12-23)30-22(18)29-14-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466406 (CHEMBL4283218) Show SMILES CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-] |r| Show InChI InChI=1S/C15H20N4O5/c1-9(21)17-13-12(18-19-16)14(22)11(7-20)24-15(13)23-8-10-5-3-2-4-6-10/h2-6,11-15,20,22H,7-8H2,1H3,(H,17,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466410 (CHEMBL4294745) Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C15H21NO5S/c1-9(18)16-12-14(22)13(19)11(7-17)21-15(12)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19,22H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compoun...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466405 (CHEMBL4289694) Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(23)21(24)19(14-28-12-16-8-4-2-5-9-16)30-22(18)29-13-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase (Streptococcus pneumoniae (Firmicutes))	BDBM50466406 (CHEMBL4283218) Show SMILES CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-] |r| Show InChI InChI=1S/C15H20N4O5/c1-9(21)17-13-12(18-19-16)14(22)11(7-20)24-15(13)23-8-10-5-3-2-4-6-10/h2-6,11-15,20,22H,7-8H2,1H3,(H,17,21)/t11-,12-,13-,14-,15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Escherichia coli (Enterobacteria))	BDBM50466398 (CHEMBL4279006) Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(24)21(28-13-16-8-4-2-5-9-16)19(12-23)30-22(18)29-14-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...				Bioorg Med Chem 26: 5631-5643 (2018) Article DOI: 10.1016/j.bmc.2018.10.008 BindingDB Entry DOI: 10.7270/Q208681D
					More data for this Ligand-Target Pair

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