Compile Data Set for Download or QSAR

Found 100 hits with Last Name = 'teague' and Initial = 'sj'   

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
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50282772 (CHEMBL290015 | SLB-606) Show SMILES CO[C@@H](\C=C/C)[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H]([C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC)[C@H](C)[C@@H](O)CC(=O)C(CC=C)CC=C Show InChI InChI=1S/C42H67NO11/c1-9-14-30(15-10-2)34(46)25-33(45)28(6)38(26(4)23-29-19-20-32(44)37(24-29)52-8)53-41(49)31-17-12-13-22-43(31)40(48)39(47)42(50)27(5)18-21-36(54-42)35(51-7)16-11-3/h9-11,16,26-33,35-38,44-45,50H,1-2,12-15,17-25H2,3-8H3/b16-11-/t26-,27-,28-,29+,31+,32-,33+,35+,36+,37-,38-,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound towards immunophilin cytosolic protein FK506 binding protein 12 was determined				Bioorg Med Chem Lett 4: 1581-1584 (1994) Article DOI: 10.1016/S0960-894X(01)80570-9 BindingDB Entry DOI: 10.7270/Q2Z31ZKX
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50282773 (CHEMBL418618 | Macrocyclic FK506 derivative) Show SMILES CCC[C@H](\C=C(/C)C[C@H](C)C[C@H](OC)C1O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](C(C)C)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC)C(C)=O Show InChI InChI=1S/C44H73NO11/c1-12-15-33(31(8)46)21-27(4)20-28(5)22-37(53-10)40-38(54-11)24-30(7)44(51,56-40)41(48)42(49)45-19-14-13-16-34(45)43(50)55-39(26(2)3)29(6)23-32-17-18-35(47)36(25-32)52-9/h21,23,26,28,30,32-40,47,51H,12-20,22,24-25H2,1-11H3/b27-21+,29-23+/t28-,30+,32-,33+,34-,35+,36+,37-,38-,39-,40?,44+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound towards immunophilin cytosolic protein FK506 binding protein 12 was determined				Bioorg Med Chem Lett 4: 1581-1584 (1994) Article DOI: 10.1016/S0960-894X(01)80570-9 BindingDB Entry DOI: 10.7270/Q2Z31ZKX
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188311 (2-(3-(8-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc2n1CC(O)=O |(10.93,-.53,;9.39,-.54,;8.49,-1.8,;8.97,-3.27,;10.47,-3.56,;10.96,-5.02,;9.94,-6.18,;8.43,-5.87,;7.42,-7.01,;7.91,-8.47,;5.92,-6.71,;5.43,-5.25,;6.45,-4.1,;7.95,-4.41,;7.01,-1.33,;5.67,-2.1,;4.34,-1.33,;3,-2.1,;4.34,.22,;5.67,.99,;7,.22,;8.48,.71,;8.95,2.17,;10.46,2.5,;11.5,1.36,;10.93,3.97,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188300 (2-(2,5-dimethyl-3-(7-(trifluoromethyl)quinolin-4-y...) Show SMILES Cc1c(-c2ccnc3cc(ccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(11.76,-35.94,;10.22,-35.95,;9.31,-37.22,;9.8,-38.68,;11.3,-38.98,;11.79,-40.43,;10.76,-41.59,;9.25,-41.28,;8.24,-42.42,;6.75,-42.12,;6.26,-40.66,;7.28,-39.52,;8.77,-39.82,;5.73,-43.27,;4.63,-44.36,;6.85,-44.33,;4.61,-42.21,;7.83,-36.74,;6.49,-37.51,;5.16,-36.74,;3.83,-37.51,;5.16,-35.19,;6.49,-34.42,;7.83,-35.19,;9.3,-34.7,;9.77,-33.24,;11.28,-32.91,;12.32,-34.05,;11.76,-31.44,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)16-7-8-26-18-10-14(22(23,24)25)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188305 (2-(2,5-dimethyl-3-(8-(trifluoromethyl)quinolin-4-y...) Show SMILES Cc1c(-c2ccnc3c(cccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(26.72,-33.91,;25.18,-33.91,;24.27,-35.18,;24.75,-36.64,;26.26,-36.94,;26.74,-38.39,;25.72,-39.55,;24.21,-39.24,;23.2,-40.38,;21.7,-40.08,;21.21,-38.62,;22.23,-37.48,;23.73,-37.79,;23.69,-41.84,;24.08,-43.32,;25.16,-41.4,;22.22,-42.29,;22.79,-34.71,;21.45,-35.47,;20.12,-34.7,;18.78,-35.47,;20.12,-33.16,;21.45,-32.39,;22.78,-33.15,;24.26,-32.67,;24.73,-31.2,;26.24,-30.88,;27.28,-32.01,;26.71,-29.41,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188309 (2-(3-(8-fluoroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(F)cccc23)c2cc(C)ccc2n1CC(O)=O |(24.76,-.53,;23.22,-.54,;22.31,-1.8,;22.79,-3.27,;24.3,-3.56,;24.78,-5.02,;23.76,-6.18,;22.25,-5.87,;21.24,-7.01,;21.73,-8.47,;19.74,-6.71,;19.25,-5.25,;20.27,-4.1,;21.77,-4.41,;20.83,-1.33,;19.49,-2.1,;18.16,-1.33,;16.82,-2.1,;18.16,.22,;19.49,.99,;20.82,.22,;22.3,.71,;22.77,2.17,;24.28,2.5,;25.32,1.36,;24.75,3.97,)| Show InChI InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188307 (2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188299 (2-(3-(8-methoxyquinolin-4-yl)-2,5-dimethyl-1H-indo...) Show SMILES COc1cccc2c(ccnc12)-c1c(C)n(CC(O)=O)c2ccc(C)cc12 |(-5.5,-28.92,;-4.48,-27.76,;-4.97,-26.3,;-6.47,-26,;-6.96,-24.54,;-5.94,-23.4,;-4.44,-23.71,;-3.42,-22.56,;-1.92,-22.86,;-1.43,-24.32,;-2.45,-25.48,;-3.96,-25.16,;-3.9,-21.1,;-3,-19.84,;-1.46,-19.83,;-3.91,-18.59,;-3.44,-17.12,;-1.93,-16.8,;-.89,-17.93,;-1.46,-15.33,;-5.39,-19.07,;-6.72,-18.31,;-8.05,-19.08,;-8.05,-20.62,;-9.39,-21.39,;-6.72,-21.39,;-5.38,-20.63,)| Show InChI InChI=1S/C22H20N2O3/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)27-3/h4-11H,12H2,1-3H3,(H,25,26)	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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188314 (2-(2,5-dimethyl-3-(2-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2cc(C)nc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(28.12,-18.42,;26.58,-18.43,;25.68,-19.69,;26.16,-21.15,;27.66,-21.45,;28.15,-22.91,;29.66,-23.22,;27.13,-24.07,;25.62,-23.76,;24.61,-24.9,;23.11,-24.59,;22.62,-23.14,;23.64,-21.99,;25.14,-22.3,;24.2,-19.22,;22.86,-19.99,;21.52,-19.22,;20.19,-19.98,;21.53,-17.67,;22.86,-16.9,;24.19,-17.66,;25.67,-17.18,;26.14,-15.72,;27.64,-15.39,;28.68,-16.53,;28.12,-13.92,)| Show InChI InChI=1S/C22H20N2O2/c1-13-8-9-20-18(10-13)22(15(3)24(20)12-21(25)26)17-11-14(2)23-19-7-5-4-6-16(17)19/h4-11H,12H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188308 (2-(3-(8-cyanoquinolin-4-yl)-2,5-dimethyl-1H-indol-...) Show SMILES Cc1c(-c2ccnc3c(cccc23)C#N)c2cc(C)ccc2n1CC(O)=O |(27.67,-17.48,;26.13,-17.49,;25.23,-18.76,;25.71,-20.22,;27.21,-20.52,;27.7,-21.97,;26.68,-23.13,;25.17,-22.82,;24.15,-23.96,;22.66,-23.66,;22.17,-22.2,;23.19,-21.06,;24.68,-21.37,;24.65,-25.42,;25.14,-26.88,;23.74,-18.28,;22.41,-19.05,;21.07,-18.28,;19.73,-19.05,;21.07,-16.73,;22.4,-15.96,;23.74,-16.73,;25.22,-16.24,;25.69,-14.78,;27.19,-14.45,;28.23,-15.59,;27.67,-12.98,)| Show InChI InChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188313 (2-(2,5-dimethyl-3-(quinolin-4-yl)-1H-indol-1-yl)ac...) Show SMILES Cc1c(-c2ccnc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(12.8,-17.54,;11.26,-17.55,;10.36,-18.82,;10.84,-20.28,;12.34,-20.58,;12.83,-22.03,;11.81,-23.19,;10.3,-22.88,;9.29,-24.02,;7.79,-23.72,;7.3,-22.26,;8.32,-21.12,;9.82,-21.43,;8.87,-18.34,;7.54,-19.11,;6.2,-18.34,;4.87,-19.11,;6.21,-16.8,;7.53,-16.02,;8.87,-16.79,;10.35,-16.31,;10.82,-14.84,;12.32,-14.51,;13.36,-15.65,;12.8,-13.04,)| Show InChI InChI=1S/C21H18N2O2/c1-13-7-8-19-17(11-13)21(14(2)23(19)12-20(24)25)16-9-10-22-18-6-4-3-5-15(16)18/h3-11H,12H2,1-2H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188310 (2-(2,5-dimethyl-3-(8-(methylsulfonyl)quinolin-4-yl...) Show SMILES Cc1c(-c2ccnc3c(cccc23)S(C)(=O)=O)c2cc(C)ccc2n1CC(O)=O |(13.57,-17.56,;12.03,-17.57,;11.12,-18.83,;11.61,-20.29,;13.11,-20.59,;13.6,-22.05,;12.57,-23.21,;11.06,-22.89,;10.05,-24.03,;8.56,-23.73,;8.07,-22.27,;9.09,-21.13,;10.58,-21.44,;10.54,-25.49,;11.04,-26.95,;11.87,-24.71,;9.2,-26.25,;9.64,-18.36,;8.31,-19.12,;6.97,-18.35,;5.64,-19.12,;6.97,-16.81,;8.3,-16.04,;9.64,-16.8,;11.12,-16.32,;11.59,-14.85,;13.09,-14.53,;14.13,-15.66,;13.57,-13.06,)| Show InChI InChI=1S/C22H20N2O4S/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)29(3,27)28/h4-11H,12H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50188302 (2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...) Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition of COX1-mediated platelet aggregation				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188304 (2-(3-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...) Show SMILES COc1ccc2n(CC(O)=O)c(C)c(-c3ccnc4cc(Cl)ccc34)c2c1 |(5.11,-4.86,;5.12,-3.32,;6.45,-2.56,;6.45,-1.01,;7.78,-.24,;9.11,-1,;10.59,-.52,;11.06,.95,;12.57,1.27,;13.61,.13,;13.05,2.74,;11.51,-1.77,;13.05,-1.76,;10.6,-3.03,;11.09,-4.5,;12.59,-4.8,;13.08,-6.25,;12.05,-7.41,;10.54,-7.1,;9.53,-8.24,;8.03,-7.94,;7.02,-9.09,;7.55,-6.48,;8.56,-5.34,;10.06,-5.64,;9.12,-2.56,;7.78,-3.33,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-21(16-7-8-23-18-9-13(22)3-5-15(16)18)17-10-14(27-2)4-6-19(17)24(12)11-20(25)26/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188306 (2-(2,5-dimethyl-3-(6-(trifluoromethyl)quinolin-4-y...) Show SMILES Cc1c(-c2ccnc3ccc(cc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(-.91,-35.57,;-2.45,-35.58,;-3.36,-36.84,;-2.87,-38.3,;-1.37,-38.6,;-.88,-40.06,;-1.91,-41.22,;-3.42,-40.91,;-4.43,-42.05,;-5.92,-41.74,;-6.41,-40.29,;-5.39,-39.14,;-3.9,-39.45,;-7.92,-39.98,;-9.42,-39.57,;-8.28,-41.48,;-7.55,-38.48,;-4.84,-36.37,;-6.18,-37.14,;-7.51,-36.37,;-8.84,-37.13,;-7.51,-34.82,;-6.18,-34.05,;-4.84,-34.81,;-3.37,-34.33,;-2.9,-32.87,;-1.39,-32.54,;-.35,-33.68,;-.91,-31.07,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)15-7-8-26-18-5-4-14(10-16(15)18)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188312 (2-(3-(7-chloroquinolin-4-yl)-2,6-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2ccc(C)cc2n1CC(O)=O |(27.14,-1.36,;25.6,-1.36,;24.69,-2.63,;25.18,-4.09,;26.68,-4.39,;27.17,-5.85,;26.14,-7.01,;24.63,-6.69,;23.62,-7.83,;22.13,-7.53,;21.11,-8.69,;21.64,-6.07,;22.66,-4.93,;24.15,-5.24,;23.21,-2.16,;21.88,-2.92,;20.54,-2.15,;20.54,-.61,;19.21,.16,;21.87,.16,;23.21,-.6,;24.68,-.12,;25.16,1.35,;26.66,1.67,;27.7,.54,;27.14,3.15,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-5-17-19(9-12)24(11-20(25)26)13(2)21(17)16-7-8-23-18-10-14(22)4-6-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition at rat aldose reductase				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188302 (2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...) Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50188307 (2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition of COX1				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50188302 (2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...) Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition at recombinant human CYP2C19				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition at rat serotonin transporter				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition at recombinant human CYP2C19				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition of COX1				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition of COX2				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Inhibition at CYP2C9				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188303 (2-(2-methyl-1-(pyrimidin-4-yl)-1H-indol-3-yl)aceti...) Show SMILES Cc1c(CC(O)=O)c2ccccc2n1-c1ccncn1 Show InChI InChI=1S/C15H13N3O2/c1-10-12(8-15(19)20)11-4-2-3-5-13(11)18(10)14-6-7-16-9-17-14/h2-7,9H,8H2,1H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011370 (CHEMBL3261022) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C28H33NO5/c1-14(2)20-21(15-12-18(31-5)26(33-7)19(13-15)32-6)22-23-25(34-28(3,4)24(20)22)16-10-8-9-11-17(16)29-27(23)30/h8-14,20-22,24H,1-7H3,(H,29,30)/t20-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	790	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011371 (CHEMBL3261023) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(Cl)c1 |r| Show InChI InChI=1S/C26H28ClNO3/c1-13(2)19-20(14-10-11-18(30-5)16(27)12-14)21-22-24(31-26(3,4)23(19)21)15-8-6-7-9-17(15)28-25(22)29/h6-13,19-21,23H,1-5H3,(H,28,29)/t19-,20-,21+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011372 (CHEMBL3261024) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(CCl)c1 |r| Show InChI InChI=1S/C27H30ClNO3/c1-14(2)20-21(15-10-11-19(31-5)16(12-15)13-28)22-23-25(32-27(3,4)24(20)22)17-8-6-7-9-18(17)29-26(23)30/h6-12,14,20-22,24H,13H2,1-5H3,(H,29,30)/t20-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011373 (CHEMBL3261025) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC(O)=O)c1 |r| Show InChI InChI=1S/C27H29NO6/c1-13(2)19-20(14-10-11-17(32-5)18(12-14)33-26(30)31)21-22-24(34-27(3,4)23(19)21)15-8-6-7-9-16(15)28-25(22)29/h6-13,19-21,23H,1-5H3,(H,28,29)(H,30,31)/t19-,20-,21+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011374 (CHEMBL3261026) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C27H31NO4/c1-14(2)20-21(15-11-12-18(30-5)19(13-15)31-6)22-23-25(32-27(3,4)24(20)22)16-9-7-8-10-17(16)28-26(23)29/h7-14,20-22,24H,1-6H3,(H,28,29)/t20-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011375 (CHEMBL3261027) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC(=O)CCC(O)=O)c1 |r| Show InChI InChI=1S/C30H33NO7/c1-15(2)23-24(16-10-11-19(36-5)20(14-16)37-22(34)13-12-21(32)33)25-26-28(38-30(3,4)27(23)25)17-8-6-7-9-18(17)31-29(26)35/h6-11,14-15,23-25,27H,12-13H2,1-5H3,(H,31,35)(H,32,33)/t23-,24-,25+,27+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011376 (CHEMBL3261028) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OCC)c(OC)c1 |r| Show InChI InChI=1S/C28H33NO4/c1-7-32-19-13-12-16(14-20(19)31-6)22-21(15(2)3)25-23(22)24-26(33-28(25,4)5)17-10-8-9-11-18(17)29-27(24)30/h8-15,21-23,25H,7H2,1-6H3,(H,29,30)/t21-,22-,23+,25+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011377 (CHEMBL3261029) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)C)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OCCO)c1 |r| Show InChI InChI=1S/C28H33NO5/c1-15(2)21-22(16-10-11-19(32-5)20(14-16)33-13-12-30)23-24-26(34-28(3,4)25(21)23)17-8-6-7-9-18(17)29-27(24)31/h6-11,14-15,21-23,25,30H,12-13H2,1-5H3,(H,29,31)/t21-,22-,23+,25+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011378 (CHEMBL3261030) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OCCCO)c1 |r| Show InChI InChI=1S/C29H33NO5/c1-29(2)26-23(16-9-10-16)22(17-11-12-20(33-3)21(15-17)34-14-6-13-31)24(26)25-27(35-29)18-7-4-5-8-19(18)30-28(25)32/h4-5,7-8,11-12,15-16,22-24,26,31H,6,9-10,13-14H2,1-3H3,(H,30,32)/t22-,23-,24+,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	790	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011379 (CHEMBL3261031) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C27H29NO4/c1-27(2)24-21(14-9-10-14)20(15-11-12-18(30-3)19(13-15)31-4)22(24)23-25(32-27)16-7-5-6-8-17(16)28-26(23)29/h5-8,11-14,20-22,24H,9-10H2,1-4H3,(H,28,29)/t20-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011380 (CHEMBL3261032) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C28H31NO5/c1-28(2)24-21(14-10-11-14)20(15-12-18(31-3)26(33-5)19(13-15)32-4)22(24)23-25(34-28)16-8-6-7-9-17(16)29-27(23)30/h6-9,12-14,20-22,24H,10-11H2,1-5H3,(H,29,30)/t20-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011381 (CHEMBL3261033) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OCCCN2CCOCC2)c1 |r| Show InChI InChI=1S/C33H40N2O5/c1-33(2)30-27(20-9-10-20)26(28(30)29-31(40-33)22-7-4-5-8-23(22)34-32(29)36)21-11-12-24(37-3)25(19-21)39-16-6-13-35-14-17-38-18-15-35/h4-5,7-8,11-12,19-20,26-28,30H,6,9-10,13-18H2,1-3H3,(H,34,36)/t26-,27-,28+,30+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011382 (CHEMBL3261034) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CCCC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C29H33NO4/c1-29(2)26-23(16-9-5-6-10-16)22(17-13-14-20(32-3)21(15-17)33-4)24(26)25-27(34-29)18-11-7-8-12-19(18)30-28(25)31/h7-8,11-16,22-24,26H,5-6,9-10H2,1-4H3,(H,30,31)/t22-,23-,24+,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	390	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011383 (CHEMBL3261035) Show SMILES [H][C@@]12[C@@H]([C@@H](C3CCCC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C30H35NO5/c1-30(2)26-23(16-10-6-7-11-16)22(17-14-20(33-3)28(35-5)21(15-17)34-4)24(26)25-27(36-30)18-12-8-9-13-19(18)31-29(25)32/h8-9,12-16,22-24,26H,6-7,10-11H2,1-5H3,(H,31,32)/t22-,23-,24+,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011384 (CHEMBL3261036) Show SMILES [H][C@@]12[C@@H]([C@@H](CCCC)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C29H35NO5/c1-7-8-11-18-22(16-14-20(32-4)27(34-6)21(15-16)33-5)23-24-26(35-29(2,3)25(18)23)17-12-9-10-13-19(17)30-28(24)31/h9-10,12-15,18,22-23,25H,7-8,11H2,1-6H3,(H,30,31)/t18-,22-,23+,25+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011385 (CHEMBL3261037) Show SMILES [H][C@@]12[C@@H]([C@@H](CCCC)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C28H33NO4/c1-6-7-10-18-22(16-13-14-20(31-4)21(15-16)32-5)23-24-26(33-28(2,3)25(18)23)17-11-8-9-12-19(17)29-27(24)30/h8-9,11-15,18,22-23,25H,6-7,10H2,1-5H3,(H,29,30)/t18-,22-,23+,25+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011386 (CHEMBL3261038) Show SMILES [H][C@@]12[C@@H]([C@@H](C(C)=O)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C26H27NO5/c1-13(28)19-20(14-10-11-17(30-4)18(12-14)31-5)21-22-24(32-26(2,3)23(19)21)15-8-6-7-9-16(15)27-25(22)29/h6-12,19-21,23H,1-5H3,(H,27,29)/t19-,20-,21+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011387 (CHEMBL3261039) Show SMILES [H][C@@]12[C@@H]([C@@H](C(=O)C3CC3)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C28H29NO5/c1-28(2)24-21(23-26(34-28)16-7-5-6-8-17(16)29-27(23)31)20(22(24)25(30)14-9-10-14)15-11-12-18(32-3)19(13-15)33-4/h5-8,11-14,20-22,24H,9-10H2,1-4H3,(H,29,31)/t20-,21-,22+,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011388 (CHEMBL3261041) Show SMILES [H][C@@]12[C@@H]([C@@H](COC(C)=O)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C28H31NO7/c1-14(30)35-13-17-21(15-11-19(32-4)26(34-6)20(12-15)33-5)22-23-25(36-28(2,3)24(17)22)16-9-7-8-10-18(16)29-27(23)31/h7-12,17,21-22,24H,13H2,1-6H3,(H,29,31)/t17-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011389 (CHEMBL3261246) Show SMILES [H][C@@]12[C@@H]([C@@H](C)[C@]1([H])C(C)(C)Oc1c2c(=O)n(C)c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C26H29NO4/c1-14-20(15-11-12-18(29-5)19(13-15)30-6)21-22-24(31-26(2,3)23(14)21)16-9-7-8-10-17(16)27(4)25(22)28/h7-14,20-21,23H,1-6H3/t14-,20+,21+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011390 (CHEMBL3261247) Show SMILES [H][C@@]12[C@@H]([C@@H](CC)[C@]1([H])C(C)(C)Oc1c2c(=O)n(C)c2ccccc12)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C27H31NO4/c1-7-16-21(15-12-13-19(30-5)20(14-15)31-6)22-23-25(32-27(2,3)24(16)22)17-10-8-9-11-18(17)28(4)26(23)29/h8-14,16,21-22,24H,7H2,1-6H3/t16-,21-,22+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011391 (CHEMBL3261248) Show SMILES [H][C@@]12[C@@H]([C@@H](CC)[C@]1([H])C(C)(C)Oc1c2c(=O)n(C)c2ccccc12)c1ccc(OC)c(F)c1 |r| Show InChI InChI=1S/C26H28FNO3/c1-6-15-20(14-11-12-19(30-5)17(27)13-14)21-22-24(31-26(2,3)23(15)21)16-9-7-8-10-18(16)28(4)25(22)29/h7-13,15,20-21,23H,6H2,1-5H3/t15-,20-,21+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50011392 (CHEMBL3261249) Show SMILES [H][C@@]12[C@@H]([C@@H](CC)[C@]1([H])C(C)(C)Oc1c2c(=O)n(C)c2ccc(C)cc12)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C29H35NO5/c1-9-17-22(16-13-20(32-6)27(34-8)21(14-16)33-7)23-24-26(35-29(3,4)25(17)23)18-12-15(2)10-11-19(18)30(5)28(24)31/h10-14,17,22-23,25H,9H2,1-8H3/t17-,22-,23+,25+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay				J Med Chem 57: 1252-75 (2014) Article DOI: 10.1021/jm401321v BindingDB Entry DOI: 10.7270/Q2N01823
					More data for this Ligand-Target Pair

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