BDBM22572 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(2R)-1-hydroxybutan-2-yl]acetamide::CHEMBL24957::alpha-substituted indomethacin ethanolamide, 8

SMILES: CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12

InChI Key: InChIKey=GKJWXEORYGBJFS-QGZVFWFLSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 22572   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM22572 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r| Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	8.0	37
Michigan State University					Assay Description For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...				J Biol Chem 282: 28096-105 (2007) Article DOI: 10.1074/jbc.M701335200 BindingDB Entry DOI: 10.7270/Q2R49P2D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclooxygenase (Homo sapiens (Human))	BDBM22572 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r| Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibitory concentration against human prostaglandin G/H synthase 2				Bioorg Med Chem Lett 12: 1315-8 (2002) BindingDB Entry DOI: 10.7270/Q2S75FNZ
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM22572 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r| Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibitory concentration against prostaglandin G/H synthase 1				Bioorg Med Chem Lett 12: 1315-8 (2002) BindingDB Entry DOI: 10.7270/Q2S75FNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclooxygenase (Homo sapiens (Human))	BDBM22572 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r| Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	8.0	37
Michigan State University					Assay Description For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...				J Biol Chem 282: 28096-105 (2007) Article DOI: 10.1074/jbc.M701335200 BindingDB Entry DOI: 10.7270/Q2R49P2D
					More data for this Ligand-Target Pair