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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 4309   
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
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM46590
PNG
(4-[2-[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1...)
Show SMILES NS(=O)(=O)c1ccc(N=[NH+]Cc2ccc([O-])c(O)c2O)c(c1)[N+]([O-])=O |w:8.7|
Show InChI InChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-5,18-20H,6H2,(H2,14,23,24)
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20n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM32274
PNG
(2,5-bis(chloranyl)-3-(4-methylpiperazin-1-yl)-6-(2...)
Show SMILES CN1CCN(CC1)C1=C(Cl)C(=O)C(c2cnc(s2)N2CCCCC2)=C(Cl)C1=O |c:8,t:26|
Show InChI InChI=1S/C19H22Cl2N4O2S/c1-23-7-9-24(10-8-23)16-15(21)17(26)13(14(20)18(16)27)12-11-22-19(28-12)25-5-3-2-4-6-25/h11H,2-10H2,1H3
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20n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM38361
PNG
(2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiaz...)
Show SMILES O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2
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20n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM43363
PNG
(2,5-bis(chloranyl)-3-piperidin-1-yl-6-(2-piperidin...)
Show SMILES ClC1=C(N2CCCCC2)C(=O)C(Cl)=C(c2cnc(s2)N2CCCCC2)C1=O |c:1,t:13|
Show InChI InChI=1S/C19H21Cl2N3O2S/c20-14-13(12-11-22-19(27-12)24-9-5-2-6-10-24)17(25)15(21)16(18(14)26)23-7-3-1-4-8-23/h11H,1-10H2
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60n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM33097
PNG
(3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C18H15N5O5S2/c1-10(24)27-8-4-7-19-12-9-14(15-16(22-28-21-15)17(12)23(25)26)30-18-20-11-5-2-3-6-13(11)29-18/h2-3,5-6,9,19H,4,7-8H2,1H3
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70n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM40728
PNG
(2-[2-oxidanylidene-2-[2-[(Z)-(3-oxidanyl-4-oxidany...)
Show SMILES Oc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(O)c(O)c2)cc1O |w:21.21,6.6|
Show InChI InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(32)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,28-31H,13H2,(H,26,32)(H,27,33)
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100n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47719
PNG
((4-chlorodithiazol-5-ylidene)-(4-chloro-2-methyl-p...)
Show SMILES Cc1cc(Cl)ccc1\N=c1\ssnc1Cl
Show InChI InChI=1S/C9H6Cl2N2S2/c1-5-4-6(10)2-3-7(5)12-9-8(11)13-15-14-9/h2-4H,1H3/b12-9+
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110n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM34435
PNG
(4-cyano-3-methyl-5-[[1-oxo-2-[[5-(phenylmethyl)-1,...)
Show SMILES CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C
Show InChI InChI=1S/C20H18N4O4S2/c1-3-27-19(26)17-12(2)14(10-21)18(30-17)22-15(25)11-29-20-24-23-16(28-20)9-13-7-5-4-6-8-13/h4-8H,3,9,11H2,1-2H3,(H,22,25)
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150n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47815
PNG
(2-(4-Methoxy-phenyl)-[1,4]benzoquinone | 2-(4-meth...)
Show SMILES COc1ccc(cc1)C1=CC(=O)C=CC1=O |c:13,t:9|
Show InChI InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3
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150n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47735
PNG
(3-chloranyl-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-b...)
Show SMILES CC(NC(=O)c1sc2cc(ccc2c1Cl)[N+]([O-])=O)C(C)(C)C
Show InChI InChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19)
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170n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM46608
PNG
((4E)-5-methyl-4-[(3-nitroanilino)methylene]-2-phen...)
Show SMILES Cc1[n-]n(-c2ccccc2)c(=S)c1\C=[NH+]\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H14N4O2S/c1-12-16(11-18-13-6-5-9-15(10-13)21(22)23)17(24)20(19-12)14-7-3-2-4-8-14/h2-11H,1H3,(H,18,19,24)
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180n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM34702
PNG
((4E)-2,3-dihydroxy-4-[[(4-methyl-2-methylimino-1,3...)
Show SMILES CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:8.8,1.0|
Show InChI InChI=1S/C12H13N3O3S/c1-7-6-19-12(13-2)15(7)14-5-8-3-4-9(16)11(18)10(8)17/h3-6,16-18H,1-2H3
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260n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM34972
PNG
(MLS000759648 | N''-[(E)-(2,3-dihydroxy-4-oxo-1-cyc...)
Show SMILES Oc1ccc(C=NNC(=O)Cc2csc(n2)N2CCOCC2)c(O)c1O |w:6.6|
Show InChI InChI=1S/C16H18N4O5S/c21-12-2-1-10(14(23)15(12)24)8-17-19-13(22)7-11-9-26-16(18-11)20-3-5-25-6-4-20/h1-2,8-9,21,23-24H,3-7H2,(H,19,22)
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320n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM33145
PNG
(3-[[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-...)
Show SMILES CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN=Cc1ccc(O)c(O)c1O |w:17.17|
Show InChI InChI=1S/C18H21N3O6S/c1-3-21(4-2)28(26,27)14-7-5-6-12(10-14)18(25)20-19-11-13-8-9-15(22)17(24)16(13)23/h5-11,22-24H,3-4H2,1-2H3,(H,20,25)
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340n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM62209
PNG
(UNM-0000305796 | cid_18559023)
Show SMILES Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C/c1ccco1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12-
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400n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47764
PNG
((4E)-5-methyl-4-[[3-[[(Z)-(3-methyl-1-phenyl-5-sul...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=S)c1C=NCCCN=Cc1c(C)[nH]n(-c2ccccc2)c1=S |w:14.16,18.19|
Show InChI InChI=1S/C25H26N6S2/c1-18-22(24(32)30(28-18)20-10-5-3-6-11-20)16-26-14-9-15-27-17-23-19(2)29-31(25(23)33)21-12-7-4-8-13-21/h3-8,10-13,16-17,28-29H,9,14-15H2,1-2H3
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430n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM34524
PNG
(2-[2-keto-2-[3-methyl-4-(m-tolyl)piperazino]ethyl]...)
Show SMILES CC1CN(CCN1c1cccc(C)c1)C(=O)Cn1sc2nc(C)cc(C)c2c1=O
Show InChI InChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)25-9-8-24(12-17(25)4)19(27)13-26-22(28)20-15(2)11-16(3)23-21(20)29-26/h5-7,10-11,17H,8-9,12-13H2,1-4H3
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460n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM33090
PNG
((4E)-4-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)a...)
Show SMILES CCN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:9.9,2.1|
Show InChI InChI=1S/C13H15N3O3S/c1-3-14-13-16(8(2)7-20-13)15-6-9-4-5-10(17)12(19)11(9)18/h4-7,17-19H,3H2,1-2H3
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470n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47776
PNG
(3-chloranyl-N-(3-morpholin-4-ylpropyl)-6-nitro-1-b...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(sc2c1)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)
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470n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47770
PNG
(4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene...)
Show SMILES [#6]C1([#6])[#8]-[#6](=O)\[#6](=[#6]/c2ccc(o2)-c2ccc(cc2)S([#7])(=O)=O)-[#6](=O)-[#8]1
Show InChI InChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-11-5-8-14(23-11)10-3-6-12(7-4-10)26(18,21)22/h3-9H,1-2H3,(H2,18,21,22)
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580n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47696
PNG
(4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-ke...)
Show SMILES COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O
Show InChI InChI=1S/C12H16N2O4S/c1-6-7(2)19-12(10(6)11(13)17)14-8(15)4-5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15)
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700n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47747
PNG
(4-[(E)-[3-[3-(diethylsulfamoyl)phenyl]-5-thioxo-1H...)
Show SMILES CCN(CC)S(=O)(=O)c1cccc(c1)-c1n[nH]c(=S)n1N=Cc1ccc(cc1)C(=O)OC |w:20.21|
Show InChI InChI=1S/C21H23N5O4S2/c1-4-25(5-2)32(28,29)18-8-6-7-17(13-18)19-23-24-21(31)26(19)22-14-15-9-11-16(12-10-15)20(27)30-3/h6-14H,4-5H2,1-3H3,(H,24,31)
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2.59E+3n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM62216
PNG
(2-(4,6-dimethylisothiazolo[5,4-b]pyridin-3-yl)oxy-...)
Show SMILES CC1CN(CCN1c1cccc(C)c1)C(=O)COc1nsc2nc(C)cc(C)c12
Show InChI InChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)26-9-8-25(12-17(26)4)19(27)13-28-21-20-15(2)11-16(3)23-22(20)29-24-21/h5-7,10-11,17H,8-9,12-13H2,1-4H3
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2.64E+3n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 8


(Homo sapiens (Human))
BDBM47734
PNG
(MLS000553854 | N-[(4-methylphenyl)-(5-nitro-8-oxid...)
Show SMILES CCC(=O)NC(c1ccc(C)cc1)c1cc([N+]([O-])=O)c2cccnc2c1O
Show InChI InChI=1S/C20H19N3O4/c1-3-17(24)22-18(13-8-6-12(2)7-9-13)15-11-16(23(26)27)14-5-4-10-21-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,22,24)
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3.59E+3n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH R21NS057014 HTS to identify small molecule regulators of RGS family protein interaction...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2G73C4V
More data for this
Ligand-Target Pair