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BDBM50366167 CHEMBL1957568

SMILES: OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(O)=O

InChI Key: InChIKey=QQOFHPPYAYCNKT-BZSNNMDCSA-N

Data: 2 IC50

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 2 hits for monomerid = 50366167   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366167
PNG
(CHEMBL1957568)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50366167
PNG
(CHEMBL1957568)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair