Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50034310   

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))	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))	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))	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))	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))	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))	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))	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
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
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