Compile Data Set for Download or QSAR

Found 467 hits with Last Name = 'gravenfors' and Initial = 'y'   

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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418800 (CHEMBL1797395) Show SMILES CCc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(Cl)cccc1Cl |(12.19,-25.21,;12.82,-26.62,;11.92,-27.87,;10.38,-27.87,;9.9,-29.34,;11.15,-30.25,;12.4,-29.33,;13.86,-29.8,;15.18,-29.01,;15.16,-27.47,;16.53,-29.75,;17.85,-28.96,;19.2,-29.71,;19.21,-31.24,;17.89,-32.03,;20.56,-31.99,;21.88,-31.2,;21.85,-29.65,;20.5,-28.91,;20.47,-27.37,;11.16,-31.79,;9.83,-32.56,;8.49,-31.79,;9.83,-34.1,;11.16,-34.87,;12.5,-34.1,;12.49,-32.55,;13.82,-31.78,)| Show InChI InChI=1S/C19H14Cl3FN2O3/c1-2-15-17(18(25-28-15)16-12(21)6-3-7-13(16)22)24-19(26)27-9-10-11(20)5-4-8-14(10)23/h3-8H,2,9H2,1H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.33	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418784 (CHEMBL1797399) Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(C)cccc1C |(33.16,-37.18,;32.26,-38.43,;30.72,-38.43,;30.24,-39.9,;31.49,-40.81,;32.74,-39.89,;34.2,-40.36,;35.52,-39.57,;35.49,-38.03,;36.87,-40.31,;38.19,-39.52,;39.54,-40.27,;39.55,-41.81,;38.23,-42.6,;40.9,-42.55,;42.22,-41.76,;42.19,-40.21,;40.84,-39.47,;40.81,-37.93,;31.5,-42.35,;30.17,-43.12,;28.83,-42.35,;30.17,-44.66,;31.5,-45.44,;32.84,-44.66,;32.83,-43.11,;34.16,-42.34,)| Show InChI InChI=1S/C20H18ClFN2O3/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-24-19)23-20(25)26-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398774 (CHEMBL2180031) Show SMILES COc1c(C)cc(cc1C)C1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncc(c1)C#CC |c:16,t:12| Show InChI InChI=1S/C27H26N4O/c1-6-8-20-13-22(16-29-15-20)21-9-7-10-23(14-21)27(30-19(4)26(28)31-27)24-11-17(2)25(32-5)18(3)12-24/h7,9-16H,1-5H3,(H2,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181966 (US9145380, 169) Show SMILES COc1ncc(cc1Cl)-c1cccc(c1)S(=O)(=O)Nc1ccccc1S(N)(=O)=O Show InChI InChI=1S/C18H16ClN3O5S2/c1-27-18-15(19)10-13(11-21-18)12-5-4-6-14(9-12)29(25,26)22-16-7-2-3-8-17(16)28(20,23)24/h2-11,22H,1H3,(H2,20,23,24)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418789 (CHEMBL1797391) Show SMILES CC(C)Oc1ccc(COC(=O)Nc2c(C)onc2-c2c(Cl)cccc2Cl)cn1 |(7.49,-20.61,;6.15,-19.87,;6.12,-18.33,;4.83,-20.66,;3.48,-19.92,;3.45,-18.37,;2.1,-17.63,;.79,-18.43,;-.55,-17.68,;-1.87,-18.47,;-3.22,-17.73,;-3.25,-16.19,;-4.54,-18.52,;-6.01,-18.05,;-6.49,-16.59,;-5.58,-15.34,;-8.03,-16.59,;-8.5,-18.06,;-7.25,-18.97,;-7.24,-20.51,;-8.57,-21.28,;-9.91,-20.51,;-8.58,-22.82,;-7.24,-23.6,;-5.9,-22.82,;-5.91,-21.27,;-4.58,-20.5,;.81,-19.97,;2.16,-20.71,)| Show InChI InChI=1S/C20H19Cl2N3O4/c1-11(2)28-16-8-7-13(9-23-16)10-27-20(26)24-18-12(3)29-25-19(18)17-14(21)5-4-6-15(17)22/h4-9,11H,10H2,1-3H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22.9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418791 (CHEMBL1797388) Show SMILES Cc1onc(c1NC(=O)OCc1ccccc1Cl)-c1c(Cl)cccc1Cl |(15.73,5.12,;14.83,3.87,;13.29,3.87,;12.82,2.4,;14.07,1.49,;15.31,2.41,;16.78,1.94,;18.1,2.73,;18.07,4.27,;19.45,1.99,;20.77,2.78,;22.11,2.04,;22.13,.5,;23.48,-.25,;24.8,.54,;24.77,2.09,;23.42,2.83,;23.38,4.37,;14.07,-.05,;12.75,-.82,;11.41,-.05,;12.74,-2.36,;14.08,-3.13,;15.41,-2.36,;15.41,-.81,;16.74,-.03,)| Show InChI InChI=1S/C18H13Cl3N2O3/c1-10-16(17(23-26-10)15-13(20)7-4-8-14(15)21)22-18(24)25-9-11-5-2-3-6-12(11)19/h2-8H,9H2,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24.0	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398774 (CHEMBL2180031) Show SMILES COc1c(C)cc(cc1C)C1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncc(c1)C#CC |c:16,t:12| Show InChI InChI=1S/C27H26N4O/c1-6-8-20-13-22(16-29-15-20)21-9-7-10-23(14-21)27(30-19(4)26(28)31-27)24-11-17(2)25(32-5)18(3)12-24/h7,9-16H,1-5H3,(H2,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418774 (CHEMBL1797387) Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(Cl)cccc1Cl |(-4.41,5.18,;-5.31,3.94,;-6.85,3.93,;-7.32,2.47,;-6.08,1.56,;-4.83,2.47,;-3.36,2,;-2.04,2.8,;-2.07,4.34,;-.7,2.05,;.62,2.84,;1.97,2.1,;1.99,.56,;.66,-.23,;3.33,-.19,;4.65,.61,;4.62,2.15,;3.27,2.89,;3.24,4.43,;-6.07,.02,;-7.4,-.75,;-8.73,.02,;-7.4,-2.3,;-6.07,-3.07,;-4.73,-2.3,;-4.74,-.75,;-3.4,.03,)| Show InChI InChI=1S/C18H12Cl3FN2O3/c1-9-16(17(24-27-9)15-12(20)5-2-6-13(15)21)23-18(25)26-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28.2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418788 (CHEMBL1797392) Show SMILES Cc1onc(c1NC(=O)OCc1ccc(OC2CCCC2)nc1)-c1c(Cl)cccc1Cl |(15.59,-15.68,;14.69,-16.93,;13.15,-16.94,;12.67,-18.4,;13.92,-19.31,;15.17,-18.39,;16.63,-18.86,;17.95,-18.07,;17.92,-16.53,;19.3,-18.82,;20.62,-18.02,;21.97,-18.77,;23.27,-17.97,;24.62,-18.71,;24.65,-20.26,;26,-21.01,;27.32,-20.21,;28.78,-20.7,;29.69,-19.46,;28.8,-18.2,;27.33,-18.67,;23.33,-21.05,;21.98,-20.31,;13.93,-20.85,;12.6,-21.62,;11.26,-20.85,;12.6,-23.17,;13.93,-23.94,;15.27,-23.17,;15.26,-21.62,;16.59,-20.84,)| Show InChI InChI=1S/C22H21Cl2N3O4/c1-13-20(21(27-31-13)19-16(23)7-4-8-17(19)24)26-22(28)29-12-14-9-10-18(25-11-14)30-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28.8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 |c:22,t:18| Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182037 (US9145380, 240) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(nc1)C#Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H18F3N3O4S2/c23-22(24,25)18-9-5-16(6-10-18)7-11-19-12-8-17(15-27-19)13-14-33(29,30)28-20-3-1-2-4-21(20)34(26,31)32/h1-6,8-10,12,15,28H,13-14H2,(H2,26,31,32)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50491233 (CHEMBL2380450) Show SMILES COc1ccc(cc1)C1(N=C(N)c2nc(C)sc12)c1cccc(c1)-c1cncnc1 |t:10| Show InChI InChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs				J Med Chem 56: 4181-205 (2013) Article DOI: 10.1021/jm3011349 BindingDB Entry DOI: 10.7270/Q2MS3WP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181846 (US9145380, 49) Show SMILES COc1cc(Cl)ccc1\C=C\S(=O)(=O)Nc1ccccc1S(N)(=O)=O Show InChI InChI=1S/C15H15ClN2O5S2/c1-23-14-10-12(16)7-6-11(14)8-9-24(19,20)18-13-4-2-3-5-15(13)25(17,21)22/h2-10,18H,1H3,(H2,17,21,22)/b9-8+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418782 (CHEMBL1797401) Show SMILES Cc1onc(c1NC(=O)NCc1c(F)cccc1Cl)-c1c(C)cccc1C |(12.41,5.36,;11.51,4.11,;9.97,4.1,;9.5,2.64,;10.75,1.73,;11.99,2.64,;13.46,2.17,;14.78,2.97,;14.75,4.51,;16.13,2.22,;17.45,3.02,;18.79,2.27,;18.81,.73,;17.49,-.06,;20.15,-.02,;21.48,.78,;21.44,2.33,;20.1,3.06,;20.06,4.6,;10.75,.19,;9.42,-.58,;8.09,.19,;9.42,-2.13,;10.76,-2.9,;12.09,-2.13,;12.09,-.58,;13.42,.2,)| Show InChI InChI=1S/C20H19ClFN3O2/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-25-19)24-20(26)23-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H2,23,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38.0	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50491232 (CHEMBL2380445) Show SMILES CC1(SCCC(N)=N1)c1cccc(c1)-c1cncnc1 |c:6| Show InChI InChI=1S/C15H16N4S/c1-15(19-14(16)5-6-20-15)13-4-2-3-11(7-13)12-8-17-10-18-9-12/h2-4,7-10H,5-6H2,1H3,(H2,16,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	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 Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs				J Med Chem 56: 4181-205 (2013) Article DOI: 10.1021/jm3011349 BindingDB Entry DOI: 10.7270/Q2MS3WP0
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181802 (US9145380, 5) Show SMILES NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1 Show InChI InChI=1S/C22H17FN2O5S2/c23-18-9-10-22(32(24,28)29)19(14-18)25-31(26,27)12-11-15-5-7-16(8-6-15)21-13-17-3-1-2-4-20(17)30-21/h1-14,25H,(H2,24,28,29)/b12-11+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182009 (US9145380, 212) Show SMILES NS(=O)(=O)c1cc(CO)ccc1NS(=O)(=O)CCc1ccc(cc1)C#CC1CCCC1 Show InChI InChI=1S/C22H26N2O5S2/c23-31(28,29)22-15-20(16-25)11-12-21(22)24-30(26,27)14-13-19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h7-12,15,17,24-25H,1-4,13-14,16H2,(H2,23,28,29)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	41	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181815 (US9145380, 18) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccco1 Show InChI InChI=1S/C18H16N2O5S2/c19-27(23,24)18-6-2-1-4-16(18)20-26(21,22)13-11-14-7-9-15(10-8-14)17-5-3-12-25-17/h1-13,20H,(H2,19,23,24)/b13-11+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	44	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182005 (US9145380, 208) Show SMILES CC(C)(C)C#Cc1ccc(\C=C\S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C20H22N2O4S2/c1-20(2,3)14-12-16-8-10-17(11-9-16)13-15-27(23,24)22-18-6-4-5-7-19(18)28(21,25)26/h4-11,13,15,22H,1-3H3,(H2,21,25,26)/b15-13+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181833 (US9145380, 36) Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccco1 Show InChI InChI=1S/C18H15FN2O5S2/c19-15-3-1-4-16(18(15)28(20,24)25)21-27(22,23)12-10-13-6-8-14(9-7-13)17-5-2-11-26-17/h1-12,21H,(H2,20,24,25)/b12-10+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	57	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398769 (CHEMBL2180014) Show SMILES CC#Cc1cncc(c1)-c1cc(ccc1O)C1(N=C(C)C(N)=N1)C1CC1 |c:23,t:19| Show InChI InChI=1S/C21H20N4O/c1-3-4-14-9-15(12-23-11-14)18-10-17(7-8-19(18)26)21(16-5-6-16)24-13(2)20(22)25-21/h7-12,16,26H,5-6H2,1-2H3,(H2,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418775 (CHEMBL1797413) Show SMILES Cc1onc(c1CC(=O)NCc1cccc(OCCOCC(F)(F)F)n1)-c1c(C)cccc1C |(5.05,-11.78,;3.92,-12.83,;2.41,-12.53,;1.67,-13.88,;2.72,-15.01,;4.12,-14.35,;5.46,-15.1,;6.78,-14.31,;6.76,-12.77,;8.13,-15.05,;9.45,-14.26,;10.8,-15.01,;12.1,-14.21,;13.45,-14.95,;13.48,-16.5,;12.16,-17.29,;12.17,-18.85,;13.52,-19.61,;14.84,-18.82,;16.18,-19.58,;17.51,-18.8,;18.85,-19.55,;20.18,-18.77,;18.87,-21.09,;20.18,-20.32,;10.81,-16.54,;2.42,-16.52,;3.59,-17.51,;5.04,-17,;3.3,-19.02,;1.84,-19.53,;.68,-18.52,;.97,-17.01,;-.19,-16,)| Show InChI InChI=1S/C24H26F3N3O4/c1-15-6-4-7-16(2)22(15)23-19(17(3)34-30-23)12-20(31)28-13-18-8-5-9-21(29-18)33-11-10-32-14-24(25,26)27/h4-9H,10-14H2,1-3H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	58.9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398769 (CHEMBL2180014) Show SMILES CC#Cc1cncc(c1)-c1cc(ccc1O)C1(N=C(C)C(N)=N1)C1CC1 |c:23,t:19| Show InChI InChI=1S/C21H20N4O/c1-3-4-14-9-15(12-23-11-14)18-10-17(7-8-19(18)26)21(16-5-6-16)24-13(2)20(22)25-21/h7-12,16,26H,5-6H2,1-2H3,(H2,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50491225 (CHEMBL2380446) Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)SCCC(N)=N1 |c:22| Show InChI InChI=1S/C18H20N2OS/c1-18(20-17(19)9-10-22-18)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H2,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs				J Med Chem 56: 4181-205 (2013) Article DOI: 10.1021/jm3011349 BindingDB Entry DOI: 10.7270/Q2MS3WP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418795 (CHEMBL1797398) Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(F)cccc1Cl |(13.99,-37.25,;13.09,-38.5,;11.55,-38.5,;11.08,-39.97,;12.33,-40.88,;13.57,-39.96,;15.04,-40.43,;16.36,-39.64,;16.33,-38.1,;17.7,-40.38,;19.02,-39.59,;20.37,-40.34,;20.39,-41.88,;19.07,-42.67,;21.73,-42.62,;23.06,-41.83,;23.02,-40.28,;21.68,-39.54,;21.64,-38,;12.33,-42.42,;11,-43.19,;9.67,-42.42,;11,-44.73,;12.34,-45.51,;13.67,-44.73,;13.67,-43.18,;15,-42.41,)| Show InChI InChI=1S/C18H12Cl2F2N2O3/c1-9-16(17(24-27-9)15-12(20)5-3-7-14(15)22)23-18(25)26-8-10-11(19)4-2-6-13(10)21/h2-7H,8H2,1H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72.4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181803 (US9145380, 6) Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1 Show InChI InChI=1S/C22H17FN2O5S2/c23-18-5-3-6-19(22(18)32(24,28)29)25-31(26,27)13-12-15-8-10-16(11-9-15)21-14-17-4-1-2-7-20(17)30-21/h1-14,25H,(H2,24,28,29)/b13-12+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	74	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181903 (US9145380, 106) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(Br)cc1 Show InChI InChI=1S/C14H13BrN2O4S2/c15-12-7-5-11(6-8-12)9-10-22(18,19)17-13-3-1-2-4-14(13)23(16,20)21/h1-10,17H,(H2,16,20,21)/b10-9+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	74	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182008 (US9145380, 211) Show SMILES CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccc(CO)cc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H26N2O5S2/c1-21(2,3)12-10-16-4-6-17(7-5-16)11-13-29(25,26)23-19-9-8-18(15-24)14-20(19)30(22,27)28/h4-9,14,23-24H,11,13,15H2,1-3H3,(H2,22,27,28)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181822 (US9145380, 25) Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H11Cl2FN2O4S2/c15-10-5-4-9(8-11(10)16)6-7-24(20,21)19-13-3-1-2-12(17)14(13)25(18,22)23/h1-8,19H,(H2,18,22,23)/b7-6+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	77	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 |c:22,t:18| Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181801 (US9145380, 4) Show SMILES NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1 Show InChI InChI=1S/C22H17FN2O5S2/c23-18-9-10-19(22(14-18)32(24,28)29)25-31(26,27)12-11-15-5-7-16(8-6-15)21-13-17-3-1-2-4-20(17)30-21/h1-14,25H,(H2,24,28,29)/b12-11+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	79	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181980 (US9145380, 183) Show SMILES CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C20H24N2O4S2/c1-20(2,3)14-12-16-8-10-17(11-9-16)13-15-27(23,24)22-18-6-4-5-7-19(18)28(21,25)26/h4-11,22H,13,15H2,1-3H3,(H2,21,25,26)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	81	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181849 (US9145380, 52) Show SMILES NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C20H17FN2O4S2/c21-18-10-11-19(20(14-18)29(22,26)27)23-28(24,25)13-12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14,23H,(H2,22,26,27)/b13-12+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	84	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181889 (US9145380, 92) Show SMILES NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)\C=C\c1ccc2ccccc2c1 Show InChI InChI=1S/C18H15FN2O4S2/c19-16-7-8-18(27(20,24)25)17(12-16)21-26(22,23)10-9-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,21H,(H2,20,24,25)/b10-9+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	91	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182004 (US9145380, 207) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(cc1)C1=CCCC1 |t:24| Show InChI InChI=1S/C19H20N2O4S2/c20-27(24,25)19-8-4-3-7-18(19)21-26(22,23)14-13-15-9-11-17(12-10-15)16-5-1-2-6-16/h3-5,7-14,21H,1-2,6H2,(H2,20,24,25)/b14-13+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	97	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398776 (CHEMBL2180027) Show SMILES COc1ccc(cc1C)C1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |c:15,t:11| Show InChI InChI=1S/C22H21N5O/c1-14-9-19(7-8-20(14)28-3)22(26-15(2)21(23)27-22)18-6-4-5-16(10-18)17-11-24-13-25-12-17/h4-13H,1-3H3,(H2,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50395945 (CHEMBL2164565) Show SMILES CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H18F3N3O2/c1-2-24(9-10-26)18(27)16-12-15-7-4-8-23-25(15)17(16)13-5-3-6-14(11-13)19(20,21)22/h3-8,11-12,26H,2,9-10H2,1H3	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	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay				Bioorg Med Chem Lett 22: 6888-95 (2012) Article DOI: 10.1016/j.bmcl.2012.09.059 BindingDB Entry DOI: 10.7270/Q26W9C63
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398786 (CHEMBL2180015) Show SMILES CC#Cc1ccnc(c1)-c1cc(ccc1O)C1(N=C(C)C(N)=N1)C1CC1 |c:23,t:19| Show InChI InChI=1S/C21H20N4O/c1-3-4-14-9-10-23-18(11-14)17-12-16(7-8-19(17)26)21(15-5-6-15)24-13(2)20(22)25-21/h7-12,15,26H,5-6H2,1-2H3,(H2,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182021 (US9145380, 224) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H19F3N2O4S2/c22-21(23,24)18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-14-31(27,28)26-19-3-1-2-4-20(19)32(25,29)30/h1-12,26H,13-14H2,(H2,25,29,30)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	100	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182014 (US9145380, 217) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccccc1OC(F)F Show InChI InChI=1S/C15H14F2N2O5S2/c16-15(17)24-13-7-3-1-5-11(13)9-10-25(20,21)19-12-6-2-4-8-14(12)26(18,22)23/h1-10,15,19H,(H2,18,22,23)/b10-9+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	110	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181840 (US9145380, 43) Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(OC(F)F)cc1 Show InChI InChI=1S/C15H13F3N2O5S2/c16-12-2-1-3-13(14(12)27(19,23)24)20-26(21,22)9-8-10-4-6-11(7-5-10)25-15(17)18/h1-9,15,20H,(H2,19,23,24)/b9-8+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	110	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398766 (CHEMBL2180033) Show SMILES CC1=NC(N=C1N)(C1CC1)c1cccc(c1)-c1cncc(Cl)c1 |c:4,t:1| Show InChI InChI=1S/C18H17ClN4/c1-11-17(20)23-18(22-11,14-5-6-14)15-4-2-3-12(7-15)13-8-16(19)10-21-9-13/h2-4,7-10,14H,5-6H2,1H3,(H2,20,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181831 (US9145380, 34) Show SMILES NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccco1 Show InChI InChI=1S/C18H15FN2O5S2/c19-15-7-8-18(28(20,24)25)16(12-15)21-27(22,23)11-9-13-3-5-14(6-4-13)17-2-1-10-26-17/h1-12,21H,(H2,20,24,25)/b11-9+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	120	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50418792 (CHEMBL1797409) Show SMILES CC(C)Oc1ccc(CNC(=O)Cc2c(C)onc2-c2c(Cl)cccc2Cl)cn1 |(9.43,-.5,;8.08,.24,;8.05,1.78,;6.76,-.55,;5.42,.19,;5.38,1.74,;4.04,2.48,;2.73,1.69,;1.38,2.43,;.06,1.64,;-1.28,2.38,;-1.31,3.92,;-2.6,1.59,;-4.07,2.06,;-4.55,3.52,;-3.65,4.77,;-6.09,3.52,;-6.56,2.05,;-5.31,1.14,;-5.31,-.4,;-6.64,-1.17,;-7.97,-.4,;-6.64,-2.71,;-5.3,-3.48,;-3.97,-2.71,;-3.97,-1.16,;-2.64,-.38,;2.75,.15,;4.09,-.6,)| Show InChI InChI=1S/C21H21Cl2N3O3/c1-12(2)28-19-8-7-14(11-25-19)10-24-18(27)9-15-13(3)29-26-21(15)20-16(22)5-4-6-17(20)23/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay				Bioorg Med Chem Lett 21: 3871-6 (2011) Article DOI: 10.1016/j.bmcl.2011.05.041 BindingDB Entry DOI: 10.7270/Q21837RK
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM182013 (US9145380, 216) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(OC(F)(F)C(F)F)cc1 Show InChI InChI=1S/C16H14F4N2O5S2/c17-15(18)16(19,20)27-12-7-5-11(6-8-12)9-10-28(23,24)22-13-3-1-2-4-14(13)29(21,25)26/h1-10,15,22H,(H2,21,25,26)/b10-9+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	130	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair
Prostaglandin E synthase 2 (Homo sapiens (Human))	BDBM181798 (US9145380, 1) Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(cc1)-c1cc2ccccc2o1 Show InChI InChI=1S/C22H20N2O5S2/c23-31(27,28)22-8-4-2-6-19(22)24-30(25,26)14-13-16-9-11-17(12-10-16)21-15-18-5-1-3-7-20(18)29-21/h1-12,15,24H,13-14H2,(H2,23,27,28)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	130	n/a	n/a	n/a	n/a	6.8	n/a
Astrazeneca AB US Patent					Assay Description A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...				US Patent US9145380 (2015) BindingDB Entry DOI: 10.7270/Q2XG9PXM
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 467 total )  |  Next  |  Last  >>

Jump to: