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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 4305   
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
RGS7


(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
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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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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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120n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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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120n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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130n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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210n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(Homo sapiens (Human))
BDBM47798
PNG
(4-chloranyl-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl...)
Show SMILES CNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1
Show InChI InChI=1S/C10H11ClN6S/c1-5-4-6(2)14-9(13-5)18-10-16-7(11)15-8(12-3)17-10/h4H,1-3H3,(H,12,15,16,17)
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230n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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300n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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360n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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380n/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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(Homo sapiens (Human))
BDBM47770
PNG
(4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene...)
Show SMILES CC1(C)OC(=O)C(=Cc2ccc(o2)-c2ccc(cc2)S(N)(=O)=O)C(=O)O1
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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1.60E+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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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
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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1.87E+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/Q20863RR
More data for this
Ligand-Target Pair
RGS7


(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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3.75E+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/Q20863RR
More data for this
Ligand-Target Pair