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BDBM50029603 CHEMBL287919::L-745337::L745,337::N-[6-(2,4-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide

SMILES: CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F

InChI Key: InChIKey=HDUWKQUHMUSICC-UHFFFAOYSA-N

Data: 3 KI  8 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 11 hits for monomerid = 50029603   
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


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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1.30E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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8.60E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human U937 cells


J Med Chem 38: 4897-905 (1996)


BindingDB Entry DOI: 10.7270/Q28051PC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).


J Med Chem 38: 4570-8 (1995)


BindingDB Entry DOI: 10.7270/Q23N22D2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells


J Med Chem 38: 4897-905 (1996)


BindingDB Entry DOI: 10.7270/Q28051PC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay


Bioorg Med Chem Lett 9: 151-6 (1999)


BindingDB Entry DOI: 10.7270/Q21G0KFM
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 9: 151-6 (1999)


BindingDB Entry DOI: 10.7270/Q21G0KFM
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a 29n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells


Bioorg Med Chem Lett 9: 151-6 (1999)


BindingDB Entry DOI: 10.7270/Q21G0KFM
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay


Bioorg Med Chem Lett 9: 151-6 (1999)


BindingDB Entry DOI: 10.7270/Q21G0KFM
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50029603
PNG
(CHEMBL287919 | L-745337 | L745,337 | N-[6-(2,4-Dif...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a>1.00E+4n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of prostaglandin G/H synthase 1.


J Med Chem 38: 4570-8 (1995)


BindingDB Entry DOI: 10.7270/Q23N22D2
More data for this
Ligand-Target Pair