Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50017112   

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
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177615 ((R)-2-(5-(2,3-difluorobenzylthio)-2-aminothiazolo[...) Show SMILES CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 Show InChI InChI=1S/C16H17F2N5OS2/c1-2-9(6-24)20-13-12-14(21-15(19)26-12)23-16(22-13)25-7-8-4-3-5-10(17)11(8)18/h3-5,9,24H,2,6-7H2,1H3,(H3,19,20,21,22,23)/t9-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177611 (2-(5-(2,3-difluorobenzylthio)-2-aminothiazolo[4,5-...) Show SMILES CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 Show InChI InChI=1S/C16H17F2N5OS2/c1-16(2,7-24)23-13-11-12(20-14(19)26-11)21-15(22-13)25-6-8-4-3-5-9(17)10(8)18/h3-5,24H,6-7H2,1-2H3,(H3,19,20,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177602 (2-(5-(3-phenoxybenzylthio)-2-aminothiazolo[4,5-d]p...) Show SMILES CC(C)(CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12 Show InChI InChI=1S/C22H23N5O2S2/c1-22(2,13-28)27-19-17-18(24-20(23)31-17)25-21(26-19)30-12-14-7-6-10-16(11-14)29-15-8-4-3-5-9-15/h3-11,28H,12-13H2,1-2H3,(H3,23,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177607 ((R)-2-(2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimi...) Show SMILES CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12 Show InChI InChI=1S/C16H19N5OS2/c1-2-11(8-22)18-13-12-14(19-15(17)24-12)21-16(20-13)23-9-10-6-4-3-5-7-10/h3-7,11,22H,2,8-9H2,1H3,(H3,17,18,19,20,21)/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177604 (5-(2,3-difluorobenzylthio)-2-aminothiazolo[4,5-d]p...) Show SMILES Nc1nc2nc(SCc3cccc(F)c3F)[nH]c(=O)c2s1 Show InChI InChI=1S/C12H8F2N4OS2/c13-6-3-1-2-5(7(6)14)4-20-12-17-9-8(10(19)18-12)21-11(15)16-9/h1-3H,4H2,(H3,15,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177613 ((R)-2-(5-(3-phenoxybenzylthio)-2-aminothiazolo[4,5...) Show SMILES CC[C@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12 Show InChI InChI=1S/C22H23N5O2S2/c1-2-15(12-28)24-19-18-20(25-21(23)31-18)27-22(26-19)30-13-14-7-6-10-17(11-14)29-16-8-4-3-5-9-16/h3-11,15,28H,2,12-13H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177606 (5-(3-phenoxybenzylthio)-2-aminothiazolo[4,5-d]pyri...) Show SMILES Nc1nc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c(=O)c2s1 Show InChI InChI=1S/C18H14N4O2S2/c19-17-20-15-14(26-17)16(23)22-18(21-15)25-10-11-5-4-8-13(9-11)24-12-6-2-1-3-7-12/h1-9H,10H2,(H3,19,20,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177614 (2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimidin-7-o...) Show SMILES Nc1nc2nc(SCc3ccccc3)[nH]c(=O)c2s1 Show InChI InChI=1S/C12H10N4OS2/c13-11-14-9-8(19-11)10(17)16-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177612 ((S)-2-(5-(3-phenoxybenzylthio)-2-aminothiazolo[4,5...) Show SMILES CC[C@@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12 Show InChI InChI=1S/C22H23N5O2S2/c1-2-15(12-28)24-19-18-20(25-21(23)31-18)27-22(26-19)30-13-14-7-6-10-17(11-14)29-16-8-4-3-5-9-16/h3-11,15,28H,2,12-13H2,1H3,(H3,23,24,25,26,27)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177605 ((S)-2-(2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimi...) Show SMILES CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12 Show InChI InChI=1S/C16H19N5OS2/c1-2-11(8-22)18-13-12-14(19-15(17)24-12)21-16(20-13)23-9-10-6-4-3-5-7-10/h3-7,11,22H,2,8-9H2,1H3,(H3,17,18,19,20,21)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177603 (2-(2-amino-5-(pentylthio)thiazolo[4,5-d]pyrimidin-...) Show SMILES CCCCCSc1nc(NCCO)c2sc(N)nc2n1 Show InChI InChI=1S/C12H19N5OS2/c1-2-3-4-7-19-12-16-9(14-5-6-18)8-10(17-12)15-11(13)20-8/h18H,2-7H2,1H3,(H3,13,14,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177610 (5-(benzylthio)thiazolo[4,5-d]pyrimidine-2,7-diamin...) Show SMILES Nc1nc2nc(SCc3ccccc3)nc(N)c2s1 Show InChI InChI=1S/C12H11N5S2/c13-9-8-10(16-11(14)19-8)17-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177608 (2-amino-5-(pentylthio)thiazolo[4,5-d]pyrimidin-7-o...) Show SMILES CCCCCSc1nc2nc(N)sc2c(=O)[nH]1 Show InChI InChI=1S/C10H14N4OS2/c1-2-3-4-5-16-10-13-7-6(8(15)14-10)17-9(11)12-7/h2-5H2,1H3,(H3,11,12,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50177609 (5-(pentylthio)thiazolo[4,5-d]pyrimidin-7-ol | CHEM...) Show SMILES CCCCCSc1nc2ncsc2c(=O)[nH]1 Show InChI InChI=1S/C10H13N3OS2/c1-2-3-4-5-15-10-12-8-7(9(14)13-10)16-6-11-8/h6H,2-5H2,1H3,(H,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA				Bioorg Med Chem Lett 16: 960-3 (2006) Article DOI: 10.1016/j.bmcl.2005.10.091 BindingDB Entry DOI: 10.7270/Q2D79B09
					More data for this Ligand-Target Pair