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PubChem AID 1337

Compile data set for download or QSAR
Found 23 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
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43253
PNG
(MLS000119085 | N-(2-methylphenyl)-1-(8-quinolinyls...)
Show SMILES Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C21H21N3O3S/c1-15-7-2-3-10-17(15)23-21(25)18-11-6-14-24(18)28(26,27)19-12-4-8-16-9-5-13-22-20(16)19/h2-5,7-10,12-13,18H,6,11,14H2,1H3,(H,23,25)
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n/an/an/an/a 3.45E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43233
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES Cc1nn(Cc2ccccc2)c(Cl)c1C(O)=O
Show InChI InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
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n/an/an/an/a 4.88E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43220
PNG
(4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)
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n/an/an/an/a 704n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43211
PNG
(6-(4-Methoxy-phenyl)-2-piperazin-1-yl-pyrimidine-4...)
Show SMILES COc1ccc(cc1)-c1cc(nc(n1)N1CCNCC1)C#N
Show InChI InChI=1S/C16H17N5O/c1-22-14-4-2-12(3-5-14)15-10-13(11-17)19-16(20-15)21-8-6-18-7-9-21/h2-5,10,18H,6-9H2,1H3
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n/an/an/an/a 3.09E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43257
PNG
(2-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihy...)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccccc1O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H20N2O3S/c1-16-11-13-17(14-12-16)20-15-21(19-9-5-6-10-22(19)25)24(23-20)28(26,27)18-7-3-2-4-8-18/h2-14,21,25H,15H2,1H3
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n/an/an/an/a 1.69E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43223
PNG
(2-(2,3,5,6-tetramethylbenzoyl)benzoic acid | 2-(2,...)
Show SMILES Cc1cc(C)c(C)c(C(=O)c2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C18H18O3/c1-10-9-11(2)13(4)16(12(10)3)17(19)14-7-5-6-8-15(14)18(20)21/h5-9H,1-4H3,(H,20,21)
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n/an/an/an/a 6.26E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43216
PNG
((5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-etho...)
Show SMILES CCOc1ccc(\C=C2/SC(=NC2=O)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C21H20N2O2S/c1-2-25-18-9-7-15(8-10-18)13-19-20(24)22-21(26-19)23-12-11-16-5-3-4-6-17(16)14-23/h3-10,13H,2,11-12,14H2,1H3/b19-13-
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n/an/an/an/a 3.59E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43256
PNG
(7-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-3-(2-m...)
Show SMILES COCCn1c(=S)[nH]c2cc(ccc2c1=O)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C21H21N3O3S/c1-27-11-10-24-20(26)17-7-6-15(12-18(17)22-21(24)28)19(25)23-9-8-14-4-2-3-5-16(14)13-23/h2-7,12H,8-11,13H2,1H3,(H,22,28)
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n/an/an/an/a 851n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43259
PNG
(MLS000621545 | N-({[4-({[amino(imino)methyl]amino}...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C16H15N5O5S2/c17-15(18)21-28(23,24)11-4-2-10(3-5-11)19-16(27)20-14(22)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8H2,(H4,17,18,21)(H2,19,20,22,27)
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n/an/an/an/a 738n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43235
PNG
(2-[2-(4-chlorophenyl)ethylamino]benzoic acid | UNM...)
Show SMILES OC(=O)c1ccccc1NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2/c16-12-7-5-11(6-8-12)9-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,17H,9-10H2,(H,18,19)
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n/an/an/an/a 741n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM42384
PNG
(2-(2-phenylethylsulfanyl)pyridine-3-carboxylic aci...)
Show SMILES OC(=O)c1cccnc1SCCc1ccccc1
Show InChI InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
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n/an/an/an/a 358n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43221
PNG
(2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dih...)
Show SMILES CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(O)=O
Show InChI InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)
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n/an/an/an/a 171n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43231
PNG
((E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2...)
Show SMILES OC(=O)\C=C\c1cn(Cc2ccccc2)nc1-c1cccs1
Show InChI InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+
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n/an/an/an/a 3.64E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43241
PNG
(1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxyli...)
Show SMILES Cc1ccc(C)c(OCCn2cc(C(O)=O)c3ccccc23)c1
Show InChI InChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
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n/an/an/an/a 158n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43207
PNG
(2-[(2,6-dichlorobenzyl)amino]-3-methyl-butyric aci...)
Show SMILES CC(C)C(NCc1c(Cl)cccc1Cl)C(O)=O
Show InChI InChI=1S/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
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n/an/an/an/a 5.37E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43212
PNG
((5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-2-indolyliden...)
Show SMILES CCCN1C(=S)S\C(=C/C=C2\N(CC)c3ccccc3C2(C)C)C1=O
Show InChI InChI=1S/C20H24N2OS2/c1-5-13-22-18(23)16(25-19(22)24)11-12-17-20(3,4)14-9-7-8-10-15(14)21(17)6-2/h7-12H,5-6,13H2,1-4H3/b16-11-,17-12-
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n/an/an/an/a 5.42E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43255
PNG
(1-(3,6-dichloro-9-carbazolyl)-3-[2-(3H-indol-3-yl)...)
Show SMILES OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc12
Show InChI InChI=1S/C25H23Cl2N3O/c26-17-5-7-24-21(11-17)22-12-18(27)6-8-25(22)30(24)15-19(31)14-28-10-9-16-13-29-23-4-2-1-3-20(16)23/h1-8,11-13,19,28-29,31H,9-10,14-15H2
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n/an/an/an/a 2.63E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43221
PNG
(2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dih...)
Show SMILES CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(O)=O
Show InChI InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)
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n/an/an/an/a 171n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43230
PNG
(2-(7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyri...)
Show SMILES OC(=O)c1ccccc1Sc1ncnc2sc3CCCc3c12
Show InChI InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
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n/an/an/an/a 2.76E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43254
PNG
((1Z)-1-[(benzylamino)methylene]-3-nitro-6,7,8,9-te...)
Show SMILES [O-][N+](=O)c1cc2oc3CCCCc3c2[c-](\C=[NH+]\Cc2ccccc2)c1=O
Show InChI InChI=1S/C20H17N2O4/c23-20-15(12-21-11-13-6-2-1-3-7-13)19-14-8-4-5-9-17(14)26-18(19)10-16(20)22(24)25/h1-3,6-7,10,12H,4-5,8-9,11H2/q-1/p+1/b21-12+
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n/an/an/an/a 4.02E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43250
PNG
(MLS000680398 | N-[3-[1-esyl-5-(p-tolyl)-2-pyrazoli...)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccc(C)cc1)c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C19H23N3O4S2/c1-4-28(25,26)22-19(15-10-8-14(2)9-11-15)13-18(20-22)16-6-5-7-17(12-16)21-27(3,23)24/h5-12,19,21H,4,13H2,1-3H3
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n/an/an/an/a 2.67E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43258
PNG
(2-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxo...)
Show SMILES COC(=O)c1c(C)c(C)sc1-n1c(O)c2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3cc(C)cc4C)c2c1O
Show InChI InChI=1S/C26H27N3O5S/c1-11-9-12(2)20-15(10-11)26(25(33)27-20)19-18(16-7-6-8-28(16)26)21(30)29(22(19)31)23-17(24(32)34-5)13(3)14(4)35-23/h9-10,16,30-31H,6-8H2,1-5H3,(H,27,33)/t16-,26+/m0/s1
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n/an/an/an/a 1.99E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
Ras-related protein Rab-2A.


(Canis lupus familiaris)
BDBM43220
PNG
(4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)
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n/an/an/an/a 704n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2T15221
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%