Found 6 hits of Enzyme Inhibition Constant Data 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 2
(Homo sapiens (Human)) | BDBM50189988
(CHEMBL214101 | Rofecoxib analogue)Show SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)-c1nnn[nH]1 |c:4| Show InChI InChI=1S/C17H12N4O2/c22-17-15(12-4-2-1-3-5-12)14(10-23-17)11-6-8-13(9-7-11)16-18-20-21-19-16/h1-9H,10H2,(H,18,19,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX2 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Homo sapiens (Human)) | BDBM50189989
(4-(4-methylphenyl)-1-[4-(5-tetrazolyl)phenyl]-3-(t...)Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)-c1nnn[nH]1)C(F)(F)F Show InChI InChI=1S/C18H13F3N6/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)24-27(15)14-8-6-13(7-9-14)17-22-25-26-23-17/h2-10H,1H3,(H,22,23,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX2 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
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 | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX2 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | 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
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 | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50189988
(CHEMBL214101 | Rofecoxib analogue)Show SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)-c1nnn[nH]1 |c:4| Show InChI InChI=1S/C17H12N4O2/c22-17-15(12-4-2-1-3-5-12)14(10-23-17)11-6-8-13(9-7-11)16-18-20-21-19-16/h1-9H,10H2,(H,18,19,20,21) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50189989
(4-(4-methylphenyl)-1-[4-(5-tetrazolyl)phenyl]-3-(t...)Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)-c1nnn[nH]1)C(F)(F)F Show InChI InChI=1S/C18H13F3N6/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)24-27(15)14-8-6-13(7-9-14)17-22-25-26-23-17/h2-10H,1H3,(H,22,23,25,26) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
Bioorg Med Chem Lett 16: 4483-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.032
BindingDB Entry DOI: 10.7270/Q2W095JB |
More data for this
Ligand-Target Pair | |
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