BDBM50312668 CHEMBL1076638::Chemocoxib A (12)::N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
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
InChI Key: InChIKey=VWODTBOQFNUCFF-XNSMRCHSSA-N
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 1 (Ovis aries (Sheep)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >2.50E+4 | 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)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | 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 (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | 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 1 (Ovis aries (Sheep)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >4.00E+3 | 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 [18-504,V335L] (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | >4.00E+3 | 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...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 295 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of mouse COX2 | Bioorg Med Chem Lett 20: 1787-91 (2010) Article DOI: 10.1016/j.bmcl.2010.01.009 BindingDB Entry DOI: 10.7270/Q2J966H5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Prostaglandin G/H synthase 2 [18-604,S516A] (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.50E+3 | 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 [18-604,R106Q] (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB 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 [18-604,Y541F] (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | >4.00E+3 | 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 (Ovis aries (Sheep)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of ovine COX1 | Bioorg Med Chem Lett 20: 1787-91 (2010) Article DOI: 10.1016/j.bmcl.2010.01.009 BindingDB Entry DOI: 10.7270/Q2J966H5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prostaglandin G/H synthase 2 [18-604,V509I] (Mus musculus (Mouse)) | BDBM50312668 (CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.10E+3 | 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) |