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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'ajello' and Initial = 'ca'   
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))
BDBM50372229
PNG
(CHEMBL428248)
Show SMILES CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-12(2)20(16-5-7-19-8-6-16)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,12,16,19H,5-8,11H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372207
PNG
(CHEMBL272708)
Show SMILES CN(Cc1cc(Cl)ccc1[N+]([O-])=O)C1CCN(C)CC1
Show InChI InChI=1S/C14H20ClN3O2/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13H,5-8,10H2,1-2H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372207
PNG
(CHEMBL272708)
Show SMILES CN(Cc1cc(Cl)ccc1[N+]([O-])=O)C1CCN(C)CC1
Show InChI InChI=1S/C14H20ClN3O2/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13H,5-8,10H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372222
PNG
(CHEMBL403952)
Show SMILES CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C15H20ClN3/c1-2-19(15-5-7-18-8-6-15)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15,18H,2,5-8,11H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372213
PNG
(CHEMBL256378)
Show SMILES CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-2-9-20(16-5-7-19-8-6-16)12-14-10-15(17)4-3-13(14)11-18/h3-4,10,16,19H,2,5-9,12H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372213
PNG
(CHEMBL256378)
Show SMILES CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-2-9-20(16-5-7-19-8-6-16)12-14-10-15(17)4-3-13(14)11-18/h3-4,10,16,19H,2,5-9,12H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372223
PNG
(CHEMBL428069)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C22H26ClN3/c1-25(17-20-15-21(23)8-7-19(20)16-24)22-10-13-26(14-11-22)12-9-18-5-3-2-4-6-18/h2-8,15,22H,9-14,17H2,1H3
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n/an/a 150n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372210
PNG
(CHEMBL256618)
Show SMILES Clc1ccc(C#N)c(CN(CC2CC2)C2CCNCC2)c1
Show InChI InChI=1S/C17H22ClN3/c18-16-4-3-14(10-19)15(9-16)12-21(11-13-1-2-13)17-5-7-20-8-6-17/h3-4,9,13,17,20H,1-2,5-8,11-12H2
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n/an/a 160n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 170n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372212
PNG
(CHEMBL271248)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
Show InChI InChI=1S/C14H18ClN3/c1-18(14-3-2-6-17-9-14)10-12-7-13(15)5-4-11(12)8-16/h4-5,7,14,17H,2-3,6,9-10H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial (eNOS)


(Homo sapiens (Human))
BDBM50372207
PNG
(CHEMBL272708)
Show SMILES CN(Cc1cc(Cl)ccc1[N+]([O-])=O)C1CCN(C)CC1
Show InChI InChI=1S/C14H20ClN3O2/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13H,5-8,10H2,1-2H3
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n/an/a 180n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372212
PNG
(CHEMBL271248)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
Show InChI InChI=1S/C14H18ClN3/c1-18(14-3-2-6-17-9-14)10-12-7-13(15)5-4-11(12)8-16/h4-5,7,14,17H,2-3,6,9-10H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372229
PNG
(CHEMBL428248)
Show SMILES CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-12(2)20(16-5-7-19-8-6-16)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,12,16,19H,5-8,11H2,1-2H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 210n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372233
PNG
(CHEMBL436643)
Show SMILES CN(Cc1cc(Br)ccc1C#N)C1CCN(C)CC1
Show InChI InChI=1S/C15H20BrN3/c1-18-7-5-15(6-8-18)19(2)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15H,5-8,11H2,1-2H3
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n/an/a 210n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50086461
PNG
((R)-3-(2-acetimidoylamino-ethylsulfanyl)-2-amino-p...)
Show SMILES CC(=N)NCCSC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15N3O2S/c1-5(8)10-2-3-13-4-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial (eNOS)


(Homo sapiens (Human))
BDBM50372223
PNG
(CHEMBL428069)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C22H26ClN3/c1-25(17-20-15-21(23)8-7-19(20)16-24)22-10-13-26(14-11-22)12-9-18-5-3-2-4-6-18/h2-8,15,22H,9-14,17H2,1H3
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n/an/a 220n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372214
PNG
(CHEMBL256620)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(CC2CC2)CC1
Show InChI InChI=1S/C18H24ClN3/c1-21(13-16-10-17(19)5-4-15(16)11-20)18-6-8-22(9-7-18)12-14-2-3-14/h4-5,10,14,18H,2-3,6-9,12-13H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372208
PNG
(CHEMBL255599)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m1/s1
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372219
PNG
(CHEMBL257007)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24ClN3/c1-24(16-19-13-20(22)8-7-18(19)14-23)21-9-11-25(12-10-21)15-17-5-3-2-4-6-17/h2-8,13,21H,9-12,15-16H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372213
PNG
(CHEMBL256378)
Show SMILES CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-2-9-20(16-5-7-19-8-6-16)12-14-10-15(17)4-3-13(14)11-18/h3-4,10,16,19H,2,5-9,12H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50063300
PNG
((L-N6-1-iminoethyl)lysine | (S)-6-Acetimidoylamino...)
Show SMILES CC(N)=NCCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372208
PNG
(CHEMBL255599)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372209
PNG
(CHEMBL256249)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(C)CC1
Show InChI InChI=1S/C15H20ClN3/c1-18-7-5-15(6-8-18)19(2)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15H,5-8,11H2,1-2H3
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n/an/a 290n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372223
PNG
(CHEMBL428069)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C22H26ClN3/c1-25(17-20-15-21(23)8-7-19(20)16-24)22-10-13-26(14-11-22)12-9-18-5-3-2-4-6-18/h2-8,15,22H,9-14,17H2,1H3
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n/an/a 300n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372211
PNG
(CHEMBL256414)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCN(C)C1
Show InChI InChI=1S/C18H26ClN3/c1-14(2)11-22(18-5-4-8-21(3)13-18)12-16-9-17(19)7-6-15(16)10-20/h6-7,9,14,18H,4-5,8,11-13H2,1-3H3/t18-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372226
PNG
(CHEMBL256415)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372231
PNG
(CHEMBL272697)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C14H18ClN3/c1-18(14-4-6-17-7-5-14)10-12-8-13(15)3-2-11(12)9-16/h2-3,8,14,17H,4-7,10H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372220
PNG
(CHEMBL257008)
Show SMILES CCCCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C18H26ClN3/c1-3-4-9-22-10-7-18(8-11-22)21(2)14-16-12-17(19)6-5-15(16)13-20/h5-6,12,18H,3-4,7-11,14H2,1-2H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372231
PNG
(CHEMBL272697)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C14H18ClN3/c1-18(14-4-6-17-7-5-14)10-12-8-13(15)3-2-11(12)9-16/h2-3,8,14,17H,4-7,10H2,1H3
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n/an/a 350n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372222
PNG
(CHEMBL403952)
Show SMILES CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C15H20ClN3/c1-2-19(15-5-7-18-8-6-15)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15,18H,2,5-8,11H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372230
PNG
(CHEMBL258310)
Show SMILES CCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C16H22ClN3/c1-3-20-8-6-16(7-9-20)19(2)12-14-10-15(17)5-4-13(14)11-18/h4-5,10,16H,3,6-9,12H2,1-2H3
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n/an/a 370n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372230
PNG
(CHEMBL258310)
Show SMILES CCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C16H22ClN3/c1-3-20-8-6-16(7-9-20)19(2)12-14-10-15(17)5-4-13(14)11-18/h4-5,10,16H,3,6-9,12H2,1-2H3
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n/an/a 370n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372229
PNG
(CHEMBL428248)
Show SMILES CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-12(2)20(16-5-7-19-8-6-16)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,12,16,19H,5-8,11H2,1-2H3
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n/an/a 380n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372228
PNG
(CHEMBL402217)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-5-7-20-8-6-17)12-15-9-16(18)4-3-14(15)10-19/h3-4,9,13,17,20H,5-8,11-12H2,1-2H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372224
PNG
(CHEMBL402425)
Show SMILES CC(C)CCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C19H28ClN3/c1-15(2)6-9-23-10-7-19(8-11-23)22(3)14-17-12-18(20)5-4-16(17)13-21/h4-5,12,15,19H,6-11,14H2,1-3H3
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n/an/a 400n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372220
PNG
(CHEMBL257008)
Show SMILES CCCCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C18H26ClN3/c1-3-4-9-22-10-7-18(8-11-22)21(2)14-16-12-17(19)6-5-15(16)13-20/h5-6,12,18H,3-4,7-11,14H2,1-2H3
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n/an/a 420n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372232
PNG
(CHEMBL256069)
Show SMILES CN(Cc1cc(Cl)ccc1Br)C1CCN(C)CC1
Show InChI InChI=1S/C14H20BrClN2/c1-17-7-5-13(6-8-17)18(2)10-11-9-12(16)3-4-14(11)15/h3-4,9,13H,5-8,10H2,1-2H3
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n/an/a 420n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial (eNOS)


(Homo sapiens (Human))
BDBM50372230
PNG
(CHEMBL258310)
Show SMILES CCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C16H22ClN3/c1-3-20-8-6-16(7-9-20)19(2)12-14-10-15(17)5-4-13(14)11-18/h4-5,10,16H,3,6-9,12H2,1-2H3
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n/an/a 450n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372225
PNG
(CHEMBL256402)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCN(C)C1
Show InChI InChI=1S/C18H26ClN3/c1-14(2)11-22(18-5-4-8-21(3)13-18)12-16-9-17(19)7-6-15(16)10-20/h6-7,9,14,18H,4-5,8,11-13H2,1-3H3/t18-/m1/s1
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372214
PNG
(CHEMBL256620)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(CC2CC2)CC1
Show InChI InChI=1S/C18H24ClN3/c1-21(13-16-10-17(19)5-4-15(16)11-20)18-6-8-22(9-7-18)12-14-2-3-14/h4-5,10,14,18H,2-3,6-9,12-13H2,1H3
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Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372233
PNG
(CHEMBL436643)
Show SMILES CN(Cc1cc(Br)ccc1C#N)C1CCN(C)CC1
Show InChI InChI=1S/C15H20BrN3/c1-18-7-5-15(6-8-18)19(2)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15H,5-8,11H2,1-2H3
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n/an/a 530n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial (eNOS)


(Homo sapiens (Human))
BDBM50372224
PNG
(CHEMBL402425)
Show SMILES CC(C)CCN1CCC(CC1)N(C)Cc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C19H28ClN3/c1-15(2)6-9-23-10-7-19(8-11-23)22(3)14-17-12-18(20)5-4-16(17)13-21/h4-5,12,15,19H,6-11,14H2,1-3H3
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n/an/a 540n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372209
PNG
(CHEMBL256249)
Show SMILES CN(Cc1cc(Cl)ccc1C#N)C1CCN(C)CC1
Show InChI InChI=1S/C15H20ClN3/c1-18-7-5-15(6-8-18)19(2)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15H,5-8,11H2,1-2H3
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n/an/a 540n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372226
PNG
(CHEMBL256415)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372218
PNG
(CHEMBL256376)
Show SMILES CCCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C17H24ClN3/c1-2-3-10-21(17-6-8-20-9-7-17)13-15-11-16(18)5-4-14(15)12-19/h4-5,11,17,20H,2-3,6-10,13H2,1H3
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n/an/a 570n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human DLD1 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372228
PNG
(CHEMBL402217)
Show SMILES CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C17H24ClN3/c1-13(2)11-21(17-5-7-20-8-6-17)12-15-9-16(18)4-3-14(15)10-19/h3-4,9,13,17,20H,5-8,11-12H2,1-2H3
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n/an/a 570n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial (eNOS)


(Homo sapiens (Human))
BDBM50372229
PNG
(CHEMBL428248)
Show SMILES CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C16H22ClN3/c1-12(2)20(16-5-7-19-8-6-16)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,12,16,19H,5-8,11H2,1-2H3
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n/an/a 570n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50372222
PNG
(CHEMBL403952)
Show SMILES CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
Show InChI InChI=1S/C15H20ClN3/c1-2-19(15-5-7-18-8-6-15)11-13-9-14(16)4-3-12(13)10-17/h3-4,9,15,18H,2,5-8,11H2,1H3
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n/an/a 580n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50372232
PNG
(CHEMBL256069)
Show SMILES CN(Cc1cc(Cl)ccc1Br)C1CCN(C)CC1
Show InChI InChI=1S/C14H20BrClN2/c1-17-7-5-13(6-8-17)18(2)10-11-9-12(16)3-4-14(11)15/h3-4,9,13H,5-8,10H2,1-2H3
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n/an/a 590n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in insect SF9 cells after 1 hr


Bioorg Med Chem Lett 18: 336-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.073
BindingDB Entry DOI: 10.7270/Q2H9961Q
More data for this
Ligand-Target Pair
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