Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'nathwani' and Initial = 'sm'   

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 beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50031809 (CHEMBL3360850) Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031809 (CHEMBL3360850) Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031813 (CHEMBL3360847) Show SMILES Oc1ccc(cc1)[C@@H]1N(C(=O)C1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C27H21NO3/c29-23-15-11-19(12-16-23)25-27(20-7-3-1-4-8-20,21-9-5-2-6-10-21)26(31)28(25)22-13-17-24(30)18-14-22/h1-18,25,29-30H/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031813 (CHEMBL3360847) Show SMILES Oc1ccc(cc1)[C@@H]1N(C(=O)C1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C27H21NO3/c29-23-15-11-19(12-16-23)25-27(20-7-3-1-4-8-20,21-9-5-2-6-10-21)26(31)28(25)22-13-17-24(30)18-14-22/h1-18,25,29-30H/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20607 ((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20607 ((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Binding affinity to human ERalpha				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031811 (CHEMBL3360845) Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H17NO4/c23-16-10-6-14(7-11-16)19-20(26-18-4-2-1-3-5-18)21(25)22(19)15-8-12-17(24)13-9-15/h1-13,19-20,23-24H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031812 (CHEMBL3360846) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C25H19NO3/c27-21-11-7-17(8-12-21)24-23(19-6-5-16-3-1-2-4-18(16)15-19)25(29)26(24)20-9-13-22(28)14-10-20/h1-15,23-24,27-28H/t23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM20607 ((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	188	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM20607 ((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031810 (CHEMBL3360843) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccccc1 |r| Show InChI InChI=1S/C21H17NO3/c23-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)21(25)22(20)16-8-12-18(24)13-9-16/h1-13,19-20,23-24H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031810 (CHEMBL3360843) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccccc1 |r| Show InChI InChI=1S/C21H17NO3/c23-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)21(25)22(20)16-8-12-18(24)13-9-16/h1-13,19-20,23-24H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339514 ((+/-)-6-Ethyl-6-[4-[(2-chlorophenylthio)methyl]phe...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccc2Cl)cc1 Show InChI InChI=1S/C27H22ClNO2S/c1-2-27(20-15-13-19(14-16-20)18-32-25-12-6-3-8-21(25)28)26(30)23-10-7-17-29(23)22-9-4-5-11-24(22)31-27/h3-17H,2,18H2,1H3	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	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339521 ((+/-)-6-Ethyl-6-[4-[(4-fluorophenylthio)methyl]phe...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(F)cc2)cc1 Show InChI InChI=1S/C27H22FNO2S/c1-2-27(20-11-9-19(10-12-20)18-32-22-15-13-21(28)14-16-22)26(30)24-7-5-17-29(24)23-6-3-4-8-25(23)31-27/h3-17H,2,18H2,1H3	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	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031812 (CHEMBL3360846) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C25H19NO3/c27-21-11-7-17(8-12-21)24-23(19-6-5-16-3-1-2-4-18(16)15-19)25(29)26(24)20-9-13-22(28)14-10-20/h1-15,23-24,27-28H/t23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031808 (CHEMBL3360844) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031811 (CHEMBL3360845) Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H17NO4/c23-16-10-6-14(7-11-16)19-20(26-18-4-2-1-3-5-18)21(25)22(19)15-8-12-17(24)13-9-15/h1-13,19-20,23-24H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339512 ((+/-)-6-Ethyl-6-[4-[(phenylthio)methyl]phenyl]-6,7...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccc2)cc1 Show InChI InChI=1S/C27H23NO2S/c1-2-27(21-16-14-20(15-17-21)19-31-22-9-4-3-5-10-22)26(29)24-12-8-18-28(24)23-11-6-7-13-25(23)30-27/h3-18H,2,19H2,1H3	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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339501 ((+/-)-6-Ethyl-6-[4-[(2-chloro-4-iodophenyloxy)meth...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2ccc(I)cc2Cl)cc1 Show InChI InChI=1S/C27H21ClINO3/c1-2-27(26(31)23-7-5-15-30(23)22-6-3-4-8-25(22)33-27)19-11-9-18(10-12-19)17-32-24-14-13-20(29)16-21(24)28/h3-16H,2,17H2,1H3	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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031808 (CHEMBL3360844) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Antagonist activity at human recombinant ERalpha by FRET assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50031814 (CHEMBL3360848) Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H](N(C1=O)c1ccc(O)cc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C24H23NO6/c1-29-19-12-15(13-20(30-2)23(19)31-3)21-22(14-4-8-17(26)9-5-14)25(24(21)28)16-6-10-18(27)11-7-16/h4-13,21-22,26-27H,1-3H3/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339510 ((+/-)-6-Ethyl-6-[4-[[4-[2-(trimethylsilyl)ethynyl]...) Show SMILES CCC1(Sc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(cc2)C#C[Si](C)(C)C)cc1 Show InChI InChI=1S/C32H31NOS2Si/c1-5-32(31(34)29-10-8-21-33(29)28-9-6-7-11-30(28)36-32)26-16-12-25(13-17-26)23-35-27-18-14-24(15-19-27)20-22-37(2,3)4/h6-19,21H,5,23H2,1-4H3	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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339522 ((+/-)-6-Ethyl-6-[4-[(4-bromophenylthio)methyl]phen...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(Br)cc2)cc1 Show InChI InChI=1S/C27H22BrNO2S/c1-2-27(20-11-9-19(10-12-20)18-32-22-15-13-21(28)14-16-22)26(30)24-7-5-17-29(24)23-6-3-4-8-25(23)31-27/h3-17H,2,18H2,1H3	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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339495 ((+/-)-6-Ethyl-6-[4-[(2-chloro-4-iodophenylthio)met...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(I)cc2Cl)cc1 Show InChI InChI=1S/C27H21ClINO2S/c1-2-27(26(31)23-7-5-15-30(23)22-6-3-4-8-24(22)32-27)19-11-9-18(10-12-19)17-33-25-14-13-20(29)16-21(25)28/h3-16H,2,17H2,1H3	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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339509 ((+/-)-6-Ethyl-6-[4-[(4-iodophenylthio)methyl]pheny...) Show SMILES CCC1(Sc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(I)cc2)cc1 Show InChI InChI=1S/C27H22INOS2/c1-2-27(20-11-9-19(10-12-20)18-31-22-15-13-21(28)14-16-22)26(30)24-7-5-17-29(24)23-6-3-4-8-25(23)32-27/h3-17H,2,18H2,1H3	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	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339518 ((+/-)-6-Ethyl-6-[4-[(3-trifluoromethylphenylthio)m...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C28H22F3NO2S/c1-2-27(26(33)24-10-6-16-32(24)23-9-3-4-11-25(23)34-27)20-14-12-19(13-15-20)18-35-22-8-5-7-21(17-22)28(29,30)31/h3-17H,2,18H2,1H3	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	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339523 ((+/-)-6-Ethyl-6-[4-[(4-iodophenylthio)methyl]pheny...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(I)cc2)cc1 Show InChI InChI=1S/C27H22INO2S/c1-2-27(20-11-9-19(10-12-20)18-32-22-15-13-21(28)14-16-22)26(30)24-7-5-17-29(24)23-6-3-4-8-25(23)31-27/h3-17H,2,18H2,1H3	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	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339536 ((+/-)-6-Ethyl-6-[4-[(2-chloro-4-fluorophenylthio)m...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C27H21ClFNO2S/c1-2-27(26(31)23-7-5-15-30(23)22-6-3-4-8-24(22)32-27)19-11-9-18(10-12-19)17-33-25-14-13-20(29)16-21(25)28/h3-16H,2,17H2,1H3	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	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339529 ((+/-)-6-Ethyl-6-[4-[(2-methyl-6-chlorophenylthio)m...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2c(C)cccc2Cl)cc1 Show InChI InChI=1S/C28H24ClNO2S/c1-3-28(27(31)24-11-7-17-30(24)23-10-4-5-12-25(23)32-28)21-15-13-20(14-16-21)18-33-26-19(2)8-6-9-22(26)29/h4-17H,3,18H2,1-2H3	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	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339531 ((+/-)-6-Ethyl-6-[4-[(2,3-dichlorophenylthio)methyl...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cccc(Cl)c2Cl)cc1 Show InChI InChI=1S/C27H21Cl2NO2S/c1-2-27(26(31)22-9-6-16-30(22)21-8-3-4-10-23(21)32-27)19-14-12-18(13-15-19)17-33-24-11-5-7-20(28)25(24)29/h3-16H,2,17H2,1H3	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	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339520 ((+/-)-6-Ethyl-6-[4-[(3-trifluoromethoxyphenylthio)...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cccc(OC(F)(F)F)c2)cc1 Show InChI InChI=1S/C28H22F3NO3S/c1-2-27(26(33)24-10-6-16-32(24)23-9-3-4-11-25(23)35-27)20-14-12-19(13-15-20)18-36-22-8-5-7-21(17-22)34-28(29,30)31/h3-17H,2,18H2,1H3	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	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339498 ((+/-)-6-Ethyl-6-[4-[(2-imidazolylthio)methyl]pheny...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ncc[nH]2)cc1 Show InChI InChI=1S/C24H21N3O2S/c1-2-24(18-11-9-17(10-12-18)16-30-23-25-13-14-26-23)22(28)20-7-5-15-27(20)19-6-3-4-8-21(19)29-24/h3-15H,2,16H2,1H3,(H,25,26)	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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339517 ((+/-)-6-Ethyl-6-[4-[(3-chlorophenylthio)methyl]phe...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO2S/c1-2-27(20-14-12-19(13-15-20)18-32-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)31-27/h3-17H,2,18H2,1H3	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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339505 ((+/-)-6-[4-[(Phenylthio)methyl]phenyl]-6,7-dihydro...) Show SMILES O=C1C(Oc2ccccc2-n2cccc12)c1ccc(CSc2ccccc2)cc1 Show InChI InChI=1S/C25H19NO2S/c27-24-22-10-6-16-26(22)21-9-4-5-11-23(21)28-25(24)19-14-12-18(13-15-19)17-29-20-7-2-1-3-8-20/h1-16,25H,17H2	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	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339516 ((+/-)-6-Ethyl-6-[4-[(3-fluorophenylthio)methyl]phe...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cccc(F)c2)cc1 Show InChI InChI=1S/C27H22FNO2S/c1-2-27(20-14-12-19(13-15-20)18-32-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)31-27/h3-17H,2,18H2,1H3	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	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339506 ((+/-)-6-[4-[(2-Chlorophenylthio)methyl]phenyl]-6,7...) Show SMILES Clc1ccccc1SCc1ccc(cc1)C1Oc2ccccc2-n2cccc2C1=O Show InChI InChI=1S/C25H18ClNO2S/c26-19-6-1-4-10-23(19)30-16-17-11-13-18(14-12-17)25-24(28)21-8-5-15-27(21)20-7-2-3-9-22(20)29-25/h1-15,25H,16H2	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	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339497 ((+/-)-6-Ethyl-6-[4-[(2-pyridylthio)methyl]phenyl]-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccn2)cc1 Show InChI InChI=1S/C26H22N2O2S/c1-2-26(20-14-12-19(13-15-20)18-31-24-11-5-6-16-27-24)25(29)22-9-7-17-28(22)21-8-3-4-10-23(21)30-26/h3-17H,2,18H2,1H3	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	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339513 ((+/-)-6-Ethyl-6-[4-[(2-fluorophenylthio)methyl]phe...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccc2F)cc1 Show InChI InChI=1S/C27H22FNO2S/c1-2-27(20-15-13-19(14-16-20)18-32-25-12-6-3-8-21(25)28)26(30)23-10-7-17-29(23)22-9-4-5-11-24(22)31-27/h3-17H,2,18H2,1H3	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	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50031808 (CHEMBL3360844) Show SMILES Oc1ccc(cc1)[C@H]1[C@@H](C(=O)N1c1ccc(O)cc1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay				J Med Chem 57: 9370-82 (2014) Article DOI: 10.1021/jm500670d BindingDB Entry DOI: 10.7270/Q2BR8TSK
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339508 ((+/-)-6-Ethyl-6-[4-[(2-chlorophenylthio)methyl]phe...) Show SMILES CCC1(Sc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccc2Cl)cc1 Show InChI InChI=1S/C27H22ClNOS2/c1-2-27(20-15-13-19(14-16-20)18-31-24-11-5-3-8-21(24)28)26(30)23-10-7-17-29(23)22-9-4-6-12-25(22)32-27/h3-17H,2,18H2,1H3	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	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339524 ((+/-)-6-Ethyl-6-[4-[(4-nitrophenylthio)methyl]phen...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C27H22N2O4S/c1-2-27(26(30)24-7-5-17-28(24)23-6-3-4-8-25(23)33-27)20-11-9-19(10-12-20)18-34-22-15-13-21(14-16-22)29(31)32/h3-17H,2,18H2,1H3	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	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339525 ((+/-)-6-Ethyl-6-[4-[(4-trifluoromethoxyphenylthio)...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C28H22F3NO3S/c1-2-27(26(33)24-7-5-17-32(24)23-6-3-4-8-25(23)35-27)20-11-9-19(10-12-20)18-36-22-15-13-21(14-16-22)34-28(29,30)31/h3-17H,2,18H2,1H3	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	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339499 ((+/-)-6-Ethyl-6-[4-[(2-pyrazylthio)methyl]phenyl]-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2cnccn2)cc1 Show InChI InChI=1S/C25H21N3O2S/c1-2-25(19-11-9-18(10-12-19)17-31-23-16-26-13-14-27-23)24(29)21-7-5-15-28(21)20-6-3-4-8-22(20)30-25/h3-16H,2,17H2,1H3	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	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339500 ((+/-)-6-Ethyl-6-[4-[(2-pyrimidylthio)methyl]phenyl...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ncccn2)cc1 Show InChI InChI=1S/C25H21N3O2S/c1-2-25(19-12-10-18(11-13-19)17-31-24-26-14-6-15-27-24)23(29)21-8-5-16-28(21)20-7-3-4-9-22(20)30-25/h3-16H,2,17H2,1H3	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	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339502 ((+/-)-6-Ethyl-6-[4-[3-(2-hydroxy)ethylphenoxymethy...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(CCO)c2)cc1 Show InChI InChI=1S/C29H27NO4/c1-2-29(28(32)26-10-6-17-30(26)25-9-3-4-11-27(25)34-29)23-14-12-22(13-15-23)20-33-24-8-5-7-21(19-24)16-18-31/h3-15,17,19,31H,2,16,18,20H2,1H3	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	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339496 ((+/-)-6-Ethyl-6-[4-[(2,3,5,6-tetrafluorophenylthio...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2c(F)c(F)cc(F)c2F)cc1 Show InChI InChI=1S/C27H19F4NO2S/c1-2-27(26(33)21-7-5-13-32(21)20-6-3-4-8-22(20)34-27)17-11-9-16(10-12-17)15-35-25-23(30)18(28)14-19(29)24(25)31/h3-14H,2,15H2,1H3	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	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339507 ((+/-)-6-[4-[(3-Trifluoromethylphenylthio)methyl]ph...) Show SMILES FC(F)(F)c1cccc(SCc2ccc(cc2)C2Oc3ccccc3-n3cccc3C2=O)c1 Show InChI InChI=1S/C26H18F3NO2S/c27-26(28,29)19-5-3-6-20(15-19)33-16-17-10-12-18(13-11-17)25-24(31)22-8-4-14-30(22)21-7-1-2-9-23(21)32-25/h1-15,25H,16H2	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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50339534 ((+/-)-6-Ethyl-6-[4-[(3,4-dichlorophenylthio)methyl...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C27H21Cl2NO2S/c1-2-27(26(31)24-7-5-15-30(24)23-6-3-4-8-25(23)32-27)19-11-9-18(10-12-19)17-33-20-13-14-21(28)22(29)16-20/h3-16H,2,17H2,1H3	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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair

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