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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50012783   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM11639
PNG
(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)
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n/an/a 270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560301
PNG
(CHEMBL4750050)
Show SMILES Fc1cccc(COc2nc3ccccc3s2)c1
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n/an/a 280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560306
PNG
(CHEMBL4793035)
Show SMILES Brc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1
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n/an/a 360n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560302
PNG
(CHEMBL4744314)
Show SMILES Fc1ccc(COc2nc3ccccc3s2)cc1
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560305
PNG
(CHEMBL4757345)
Show SMILES Clc1ccc(OCCOc2nc3ccccc3s2)c(Cl)c1
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n/an/a 410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560304
PNG
(CHEMBL4800449)
Show SMILES Brc1ccc(OCCOc2nc3ccccc3s2)cc1
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n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50560303
PNG
(CHEMBL4758065)
Show SMILES Clc1ccc(COc2nc3ccccc3s2)cc1
PDB
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PC cid
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n/an/a 770n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560305
PNG
(CHEMBL4757345)
Show SMILES Clc1ccc(OCCOc2nc3ccccc3s2)c(Cl)c1
PDB

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.28E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560306
PNG
(CHEMBL4793035)
Show SMILES Brc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1
PDB

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PC cid
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UniChem
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n/an/a 5.08E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560301
PNG
(CHEMBL4750050)
Show SMILES Fc1cccc(COc2nc3ccccc3s2)c1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.22E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560304
PNG
(CHEMBL4800449)
Show SMILES Brc1ccc(OCCOc2nc3ccccc3s2)cc1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.32E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM11639
PNG
(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)
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Article
PubMed
n/an/a 5.33E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560303
PNG
(CHEMBL4758065)
Show SMILES Clc1ccc(COc2nc3ccccc3s2)cc1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.55E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50560302
PNG
(CHEMBL4744314)
Show SMILES Fc1ccc(COc2nc3ccccc3s2)cc1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127376
BindingDB Entry DOI: 10.7270/Q2FX7F57
More data for this
Ligand-Target Pair