Compile Data Set for Download or QSAR

Found 118 hits with Last Name = 'king' and Initial = 'pj'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM13065 (5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...) Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of COX2				Bioorg Med Chem Lett 19: 3271-4 (2009) Article DOI: 10.1016/j.bmcl.2009.04.078 BindingDB Entry DOI: 10.7270/Q2222TSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX-2 in human HNSCC 1483 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured a...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,R106Q] (Mus musculus (Mouse))	BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205489 (Cytotoxic conjugates, 6) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c2c1 |c:39| Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10+,28-24+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50392945 (CHEMBL2152245) Show SMILES OC(=O)Cc1ccc(c(F)c1)-c1ccccc1 Show InChI InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...				ACS Med Chem Lett 3: 759-763 (2012) Article DOI: 10.1021/ml3001616 BindingDB Entry DOI: 10.7270/Q2FJ2HWS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50110164 ((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...) Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9| Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50272862 ((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...) Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:8| Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50110164 ((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...) Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9| Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205496 (Cytotoxic conjugates, 14) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50293599 ((Z)-2'-des-methyl sulindac sulfide | CHEMBL561959) Show SMILES CSc1ccc(\C=C2\C=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:8| Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of mouse COX2 under reduced substrate concentration by TLC				Bioorg Med Chem Lett 19: 3271-4 (2009) Article DOI: 10.1016/j.bmcl.2009.04.078 BindingDB Entry DOI: 10.7270/Q2222TSX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM13065 (5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...) Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205497 (Cytotoxic conjugates, 15) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(CNC(=O)CCC(=O)O[C@H]4C5COC(=O)[C@H]5[C@@H](c5cc(OC)c(OC)c(OC)c5)c5cc6OCOc6cc45)cc3)c2c1 |r| Show InChI InChI=1S/C53H50ClN3O13/c1-28-35(36-20-34(63-2)14-15-40(36)57(28)52(61)31-10-12-33(54)13-11-31)23-46(59)56-25-30-8-6-29(7-9-30)24-55-45(58)16-17-47(60)70-50-38-22-42-41(68-27-69-42)21-37(38)48(49-39(50)26-67-53(49)62)32-18-43(64-3)51(66-5)44(19-32)65-4/h6-15,18-22,39,48-50H,16-17,23-27H2,1-5H3,(H,55,58)(H,56,59)/t39?,48-,49+,50+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,S516A] (Mus musculus (Mouse))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205495 (Cytotoxic conjugates, 13) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C47H45ClN2O14/c1-24-29(30-18-28(56-2)10-11-34(30)50(24)46(54)25-6-8-27(48)9-7-25)21-39(51)49-14-15-60-40(52)12-13-41(53)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)55)26-16-37(57-3)45(59-5)38(17-26)58-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,51)/t33?,42-,43+,44+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of COX1				Bioorg Med Chem Lett 19: 3271-4 (2009) Article DOI: 10.1016/j.bmcl.2009.04.078 BindingDB Entry DOI: 10.7270/Q2222TSX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205487 (Cytotoxic conjugates, 4) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(CNC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c4ccccc4)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)OC(C)=O)cc3)c2c1 |r,t:93| Show InChI InChI=1S/C77H77ClN4O19/c1-42-57(39-77(94)69(100-72(92)50-22-16-11-17-23-50)67-75(7,58(85)38-59-76(67,41-96-59)101-45(4)84)68(89)65(97-44(3)83)63(42)74(77,5)6)98-73(93)66(64(47-18-12-9-13-19-47)81-70(90)48-20-14-10-15-21-48)99-62(88)35-34-60(86)79-40-46-24-30-52(31-25-46)80-61(87)37-54-43(2)82(56-33-32-53(95-8)36-55(54)56)71(91)49-26-28-51(78)29-27-49/h9-33,36,57-59,64-67,69,85,94H,34-35,37-41H2,1-8H3,(H,79,86)(H,80,87)(H,81,90)/t57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-604,R106Q] (Mus musculus (Mouse))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50273065 ((E)-2-(1-(Biphenyl-4-ylmethylene)-5-fluoro-1H-inde...) Show SMILES OC(=O)CC1=C\C(=C/c2ccc(cc2)-c2ccccc2)c2ccc(F)cc12 |t:4| Show InChI InChI=1S/C24H17FO2/c25-21-10-11-22-19(13-20(14-24(26)27)23(22)15-21)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)/b19-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50293599 ((Z)-2'-des-methyl sulindac sulfide | CHEMBL561959) Show SMILES CSc1ccc(\C=C2\C=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:8| Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	375	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ovine COX1 under reduced substrate concentration by TLC				Bioorg Med Chem Lett 19: 3271-4 (2009) Article DOI: 10.1016/j.bmcl.2009.04.078 BindingDB Entry DOI: 10.7270/Q2222TSX
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073626 (2,3-Bis-(3,4-dihydroxy-benzoyloxy)-succinic acid |...) Show SMILES OC(=O)C(OC(=O)c1ccc(O)c(O)c1)C(OC(=O)c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C18H14O12/c19-9-3-1-7(5-11(9)21)17(27)29-13(15(23)24)14(16(25)26)30-18(28)8-2-4-10(20)12(22)6-8/h1-6,13-14,19-22H,(H,23,24)(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205488 (Cytotoxic conjugates, 5) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)\C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39| Show InChI InChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,V509I] (Mus musculus (Mouse))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205494 (Cytotoxic conjugates, 11) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C47H46ClN3O13/c1-24-29(30-18-28(57-2)10-11-34(30)51(24)46(55)25-6-8-27(48)9-7-25)21-40(53)50-15-14-49-39(52)12-13-41(54)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)56)26-16-37(58-3)45(60-5)38(17-26)59-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,52)(H,50,53)/t33?,42-,43+,44+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50388954 (CHEMBL2063559) Show SMILES Fc1ccc2\C(=C\c3ccc(cc3)-c3ccccc3)C=C(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1 |t:21| Show InChI InChI=1S/C25H17F4NO3S/c26-21-10-11-22-19(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20(23(22)15-21)14-24(31)30-34(32,33)25(27,28)29/h1-13,15H,14H2,(H,30,31)/b19-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205498 (Cytotoxic conjugates, 16) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)OC3CCCCC3)c2c1 Show InChI InChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50388954 (CHEMBL2063559) Show SMILES Fc1ccc2\C(=C\c3ccc(cc3)-c3ccccc3)C=C(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1 |t:21| Show InChI InChI=1S/C25H17F4NO3S/c26-21-10-11-22-19(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20(23(22)15-21)14-24(31)30-34(32,33)25(27,28)29/h1-13,15H,14H2,(H,30,31)/b19-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	495	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50295286 (2-(3-benzoylphenyl)acetic acid | CHEMBL561718) Show SMILES OC(=O)Cc1cccc(c1)C(=O)c1ccccc1 Show InChI InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...				ACS Med Chem Lett 3: 759-763 (2012) Article DOI: 10.1021/ml3001616 BindingDB Entry DOI: 10.7270/Q2FJ2HWS
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073631 ((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid 1-carbox...) Show SMILES OC(=O)C(COC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1 Show InChI InChI=1S/C21H18O10/c22-14-5-1-12(9-16(14)24)3-7-19(26)30-11-18(21(28)29)31-20(27)8-4-13-2-6-15(23)17(25)10-13/h1-10,18,22-25H,11H2,(H,28,29)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50273065 ((E)-2-(1-(Biphenyl-4-ylmethylene)-5-fluoro-1H-inde...) Show SMILES OC(=O)CC1=C\C(=C/c2ccc(cc2)-c2ccccc2)c2ccc(F)cc12 |t:4| Show InChI InChI=1S/C24H17FO2/c25-21-10-11-22-19(13-20(14-24(26)27)23(22)15-21)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)/b19-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-...				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073627 ((1S,4R,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-a...) Show SMILES O[C@@H]1C[C@](O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20?,23-,25+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205490 (Cytotoxic conjugates, 7) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39| Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10-,28-24+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM50392945 (CHEMBL2152245) Show SMILES OC(=O)Cc1ccc(c(F)c1)-c1ccccc1 Show InChI InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...				ACS Med Chem Lett 3: 759-763 (2012) Article DOI: 10.1021/ml3001616 BindingDB Entry DOI: 10.7270/Q2FJ2HWS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2287-300 (2012) Article DOI: 10.1021/jm201528b BindingDB Entry DOI: 10.7270/Q2WW7JQB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50073643 ((1R,3R,4S)-3,5-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-a...) Show SMILES COC(=O)O[C@@]1(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C27H26O14/c1-38-26(37)41-27(25(35)36)12-20(39-22(32)8-4-14-2-6-16(28)18(30)10-14)24(34)21(13-27)40-23(33)9-5-15-3-7-17(29)19(31)11-15/h2-11,20-21,24,28-31,34H,12-13H2,1H3,(H,35,36)/b8-4+,9-5+/t20-,21?,24-,27+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073638 (2,3-Bis-[2-(3,4-dihydroxy-phenyl)-acetoxy]-succini...) Show SMILES OC(=O)C(OC(=O)Cc1ccc(O)c(O)c1)C(OC(=O)Cc1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C20H18O12/c21-11-3-1-9(5-13(11)23)7-15(25)31-17(19(27)28)18(20(29)30)32-16(26)8-10-2-4-12(22)14(24)6-10/h1-6,17-18,21-24H,7-8H2,(H,27,28)(H,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Mus musculus (Mouse))	BDBM205491 (Cytotoxic conjugates, 8) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccs3)c2c1 Show InChI InChI=1S/C34H33ClN6O7S2/c1-21-27(28-19-25(48-2)9-12-29(28)41(21)33(45)22-3-5-23(35)6-4-22)20-32(44)37-16-15-36-30(42)13-14-31(43)39-24-7-10-26(11-8-24)50(46,47)40-34-38-17-18-49-34/h3-12,17-19H,13-16,20H2,1-2H3,(H,36,42)(H,37,44)(H,38,40)(H,39,43)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine					Assay Description Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...				ACS Chem Biol 11: 3052-3060 (2016) Article DOI: 10.1021/acschembio.6b00560 BindingDB Entry DOI: 10.7270/Q23777JP
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073634 (2,3-Bis-(3,4,5-trihydroxy-benzoyloxy)-succinic aci...) Show SMILES OC(=O)C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C(O)=O Show InChI InChI=1S/C18H14O14/c19-7-1-5(2-8(20)11(7)23)17(29)31-13(15(25)26)14(16(27)28)32-18(30)6-3-9(21)12(24)10(22)4-6/h1-4,13-14,19-24H,(H,25,26)(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
					More data for this Ligand-Target Pair

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