Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50043974   

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
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449275 (CHEMBL3125158) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@@H](O)c1ccccc1 |r,c:3| Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449268 (CHEMBL3125338) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C30H25FN4O4/c1-30(21-6-4-5-19(15-21)18-32)17-26(34-39-30)20-9-14-24-25(16-20)33-27(7-2-3-8-28(36)37)35(29(24)38)23-12-10-22(31)11-13-23/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,36,37)/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449276 (CHEMBL3125159) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@H](O)c1ccccc1 |r,c:3| Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449266 (CHEMBL3125336) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cc(F)cc(F)c1 |r,c:3| Show InChI InChI=1S/C29H24F3N3O4/c1-29(18-13-20(31)15-21(32)14-18)16-25(34-39-29)17-6-11-23-24(12-17)33-26(4-2-3-5-27(36)37)35(28(23)38)22-9-7-19(30)8-10-22/h6-15H,2-5,16H2,1H3,(H,36,37)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449264 (CHEMBL3125334) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |r,c:3| Show InChI InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449277 (CHEMBL3125160) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2o1 |r,c:3| Show InChI InChI=1S/C30H25FN4O5/c1-30(29-33-22-6-2-3-7-25(22)39-29)17-24(34-40-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449265 (CHEMBL3125335) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(F)cc1 |r,c:3| Show InChI InChI=1S/C29H25F2N3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449267 (CHEMBL3125337) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(Cl)cc1 |r,c:3| Show InChI InChI=1S/C29H25ClFN3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449279 (CHEMBL3125162) Show SMILES C[C@]1(Cc2ccccc2)CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O |r,c:11| Show InChI InChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449274 (CHEMBL3125157) Show SMILES C[C@@]1(Cc2ccccc2)CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O |r,c:11| Show InChI InChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449278 (CHEMBL3125161) Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2s1 |r,c:3| Show InChI InChI=1S/C30H25FN4O4S/c1-30(29-33-22-6-2-3-7-25(22)40-29)17-24(34-39-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449256 (CHEMBL3125326) Show SMILES CC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |c:3| Show InChI InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449262 (CHEMBL3125332) Show SMILES OC(=O)CCCCc1nc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C1=NOC(C1)(c1ccccc1)c1ccccc1 |t:28| Show InChI InChI=1S/C34H28FN3O4/c35-26-16-18-27(19-17-26)38-31(13-7-8-14-32(39)40)36-29-21-23(15-20-28(29)33(38)41)30-22-34(42-37-30,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-12,15-21H,7-8,13-14,22H2,(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449257 (CHEMBL3125327) Show SMILES CCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |c:4| Show InChI InChI=1S/C30H28FN3O4/c1-2-30(21-8-4-3-5-9-21)19-26(33-38-30)20-12-17-24-25(18-20)32-27(10-6-7-11-28(35)36)34(29(24)37)23-15-13-22(31)14-16-23/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449260 (CHEMBL3125330) Show SMILES OCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |c:4| Show InChI InChI=1S/C29H26FN3O5/c30-21-11-13-22(14-12-21)33-26(8-4-5-9-27(35)36)31-24-16-19(10-15-23(24)28(33)37)25-17-29(18-34,38-32-25)20-6-2-1-3-7-20/h1-3,6-7,10-16,34H,4-5,8-9,17-18H2,(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449258 (CHEMBL3125328) Show SMILES CCCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |c:5| Show InChI InChI=1S/C31H30FN3O4/c1-2-18-31(22-8-4-3-5-9-22)20-27(34-39-31)21-12-17-25-26(19-21)33-28(10-6-7-11-29(36)37)35(30(25)38)24-15-13-23(32)14-16-24/h3-5,8-9,12-17,19H,2,6-7,10-11,18,20H2,1H3,(H,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50449261 (CHEMBL3125331) Show SMILES COCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1 |c:5| Show InChI InChI=1S/C30H28FN3O5/c1-38-19-30(21-7-3-2-4-8-21)18-26(33-39-30)20-11-16-24-25(17-20)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 min...				Bioorg Med Chem Lett 24: 1615-20 (2014) Article DOI: 10.1016/j.bmcl.2014.01.043 BindingDB Entry DOI: 10.7270/Q2JQ12G9
					More data for this Ligand-Target Pair