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PubMed code 17336523

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207099
PNG
(4-(benzo[d][1,3]dioxol-5-yloxy)-2-(2-chloro-4-(1H-...)
Show SMILES Cc1cc(Oc2ccc3OCOc3c2)nc(Oc2ccc(cc2Cl)-n2ccnc2)n1
Show InChI InChI=1S/C21H15ClN4O4/c1-13-8-20(29-15-3-5-18-19(10-15)28-12-27-18)25-21(24-13)30-17-4-2-14(9-16(17)22)26-7-6-23-11-26/h2-11H,12H2,1H3
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n/an/a 19n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207101
PNG
(2-(4-(1H-imidazol-1-yl)phenoxy)-4-(benzo[d][1,3]di...)
Show SMILES C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)-n4ccnc4)n3)cc2O1
Show InChI InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
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n/an/a 55n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207102
PNG
(4-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]di...)
Show SMILES C1Oc2ccc(Oc3nccc(Oc4ccc(cc4)-n4ccnc4)n3)cc2O1
Show InChI InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)27-19-7-8-22-20(23-19)28-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
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n/an/a 74n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207096
PNG
(2-(4-(1H-imidazol-1-yl)phenoxy)-6-(benzo[d][1,3]di...)
Show SMILES C1Oc2ccc(Oc3cccc(Oc4ccc(cc4)-n4ccnc4)n3)cc2O1
Show InChI InChI=1S/C21H15N3O4/c1-2-20(27-16-6-4-15(5-7-16)24-11-10-22-13-24)23-21(3-1)28-17-8-9-18-19(12-17)26-14-25-18/h1-13H,14H2
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n/an/a 78n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207104
PNG
(2-(4-(1H-imidazol-1-yl)phenoxy)-4-(benzo[d][1,3]di...)
Show SMILES Cc1cc(Oc2ccc3OCOc3c2)nc(Oc2ccc(cc2)-n2ccnc2)n1
Show InChI InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
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n/an/a 90n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207100
PNG
(4-(benzo[d][1,3]dioxol-5-yloxy)-2-(2-fluoro-4-(1H-...)
Show SMILES Cc1cc(Oc2ccc3OCOc3c2)nc(Oc2ccc(cc2F)-n2ccnc2)n1
Show InChI InChI=1S/C21H15FN4O4/c1-13-8-20(29-15-3-5-18-19(10-15)28-12-27-18)25-21(24-13)30-17-4-2-14(9-16(17)22)26-7-6-23-11-26/h2-11H,12H2,1H3
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n/an/a 92n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207106
PNG
(2-(4-(1H-imidazol-1-yl)phenoxy)-4-(benzo[d][1,3]di...)
Show SMILES Cc1cnc(Oc2ccc(cc2)-n2ccnc2)nc1Oc1ccc2OCOc2c1
Show InChI InChI=1S/C21H16N4O4/c1-14-11-23-21(29-16-4-2-15(3-5-16)25-9-8-22-12-25)24-20(14)28-17-6-7-18-19(10-17)27-13-26-18/h2-12H,13H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207097
PNG
(6-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]di...)
Show SMILES CN(C)CCCN(C)c1cc(Oc2ccc(cc2)-n2ccnc2)nc(Cc2ccc3OCOc3c2)n1
Show InChI InChI=1S/C27H30N6O3/c1-31(2)12-4-13-32(3)26-17-27(36-22-8-6-21(7-9-22)33-14-11-28-18-33)30-25(29-26)16-20-5-10-23-24(15-20)35-19-34-23/h5-11,14-15,17-18H,4,12-13,16,19H2,1-3H3
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n/an/a 220n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207103
PNG
(2-(4-(1H-imidazol-1-yl)-2-(trifluoromethyl)phenoxy...)
Show SMILES Cc1cc(Oc2ccc3OCOc3c2)nc(Oc2ccc(cc2C(F)(F)F)-n2ccnc2)n1
Show InChI InChI=1S/C22H15F3N4O4/c1-13-8-20(32-15-3-5-18-19(10-15)31-12-30-18)28-21(27-13)33-17-4-2-14(29-7-6-26-11-29)9-16(17)22(23,24)25/h2-11H,12H2,1H3
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n/an/a 220n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207105
PNG
(2-(4-(1H-imidazol-1-yl)phenoxy)-6-(benzo[d][1,3]di...)
Show SMILES Cc1c(F)c(Oc2ccc(cc2)-n2ccnc2)nc(Oc2ccc3OCOc3c2)c1F
Show InChI InChI=1S/C22H15F2N3O4/c1-13-19(23)21(30-15-4-2-14(3-5-15)27-9-8-25-11-27)26-22(20(13)24)31-16-6-7-17-18(10-16)29-12-28-17/h2-11H,12H2,1H3
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n/an/a 450n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207098
PNG
(4-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]di...)
Show SMILES C(c1ccc2OCOc2c1)c1nc(Oc2ccc(cc2)-n2ccnc2)cc(n1)N1CCOCC1
Show InChI InChI=1S/C25H23N5O4/c1-6-21-22(33-17-32-21)13-18(1)14-23-27-24(29-9-11-31-12-10-29)15-25(28-23)34-20-4-2-19(3-5-20)30-8-7-26-16-30/h1-8,13,15-16H,9-12,14,17H2
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n/an/a 830n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207107
PNG
(4-(4-(1H-imidazol-1-yl)phenoxy)-6-(benzo[d][1,3]di...)
Show SMILES C1Oc2ccc(Oc3cc(Oc4ccc(cc4)-n4ccnc4)ncn3)cc2O1
Show InChI InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-8-7-21-12-24)27-19-10-20(23-11-22-19)28-16-5-6-17-18(9-16)26-13-25-17/h1-12H,13H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207095
PNG
(4-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]di...)
Show SMILES Clc1cc(Oc2ccc(cc2)-n2ccnc2)nc(Cc2ccc3OCOc3c2)n1
Show InChI InChI=1S/C21H15ClN4O3/c22-19-11-21(29-16-4-2-15(3-5-16)26-8-7-23-12-26)25-20(24-19)10-14-1-6-17-18(9-14)28-13-27-17/h1-9,11-12H,10,13H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of iNOS in human A172 cells after 18 to 24 hrs


Bioorg Med Chem Lett 17: 2505-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.018
BindingDB Entry DOI: 10.7270/Q2XG9QTP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%