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BDBM50172479 (S)-FLURBIPROFEN::CHEMBL435298

SMILES: C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1

InChI Key: InChIKey=SYTBZMRGLBWNTM-JTQLQIEISA-N

Data: 3 IC50

PDB links: 11 PDB IDs match 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 3 hits for monomerid = 50172479   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50172479
PNG
((S)-FLURBIPROFEN | CHEMBL435298)
Show SMILES C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
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UniProtKB/SwissProt

antibodypedia
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CHEMBL
MMDB
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem Lett 16: 2219-23 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.033
BindingDB Entry DOI: 10.7270/Q2M32VC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
COX-1


(RAT)
BDBM50172479
PNG
((S)-FLURBIPROFEN | CHEMBL435298)
Show SMILES C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
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CHEMBL
MMDB
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PC sid
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Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-1 in rat blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172479
PNG
((S)-FLURBIPROFEN | CHEMBL435298)
Show SMILES C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 910n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-2 in human blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)