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Compile Data Set for Download or QSAR

Found 382 hits of ec50 for UniProtKB: G3V5T7   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54710
PNG
(1-[4-(3-bromophenyl)-1-piperazinyl]-3-[3-(4-methox...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2cccc(Br)c2)n1
Show InChI InChI=1S/C22H23BrN4O3/c1-29-19-7-5-16(6-8-19)22-24-20(30-25-22)9-10-21(28)27-13-11-26(12-14-27)18-4-2-3-17(23)15-18/h2-8,15H,9-14H2,1H3
UniProtKB/TrEMBL

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n/an/an/an/a 17n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54637
PNG
(4-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-pyrazo...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C22H20FN3O3S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-6-17(23)7-3-15)25-26(22)18-8-12-20(13-9-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
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n/an/an/an/a 28n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54575
PNG
(3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(CC1)C(=O)CCc1nc(no1)-c1ccccc1Br
Show InChI InChI=1S/C23H25BrN4O2/c1-16-7-8-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-3-4-6-19(18)24/h3-8,15H,9-14H2,1-2H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54686
PNG
(2-amino-5-benzoyl-4-(3-bromo-4-methoxy-phenyl)-1-m...)
Show SMILES COc1ccc(cc1Br)-c1c(C#N)c(N)n(c1C(=O)c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C20H16BrN3O4S/c1-28-16-9-8-13(10-15(16)21)17-14(11-22)20(23)24(29(2,26)27)18(17)19(25)12-6-4-3-5-7-12/h3-10H,23H2,1-2H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54607
PNG
(4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimet...)
Show SMILES CN(C)c1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:12|
Show InChI InChI=1S/C23H23N3/c1-25(2)20-15-13-19(14-16-20)23-17-22(18-9-5-3-6-10-18)24-26(23)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54578
PNG
(1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[3-(4-metho...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2ccccc2F)n1
Show InChI InChI=1S/C22H23FN4O3/c1-29-17-8-6-16(7-9-17)22-24-20(30-25-22)10-11-21(28)27-14-12-26(13-15-27)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM43251
PNG
(5-[[(2-chlorobenzyl)amino]methyl]-4-methyl-2-theno...)
Show SMILES Cc1cc(sc1CNCc1ccccc1Cl)C(O)=O
Show InChI InChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)
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n/an/an/an/a 78.2n/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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54619
PNG
(3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1-pheny...)
Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1ccccc1)c1ccc(Cl)cc1 |c:13|
Show InChI InChI=1S/C23H21ClN2O2/c1-27-22-13-10-17(14-23(22)28-2)21-15-20(16-8-11-18(24)12-9-16)25-26(21)19-6-4-3-5-7-19/h3-14,21H,15H2,1-2H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54606
PNG
(4-[3-(4-chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]be...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccc(Cl)cc1 |c:12|
Show InChI InChI=1S/C21H18ClN3O2S/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)25(24-20)18-10-12-19(13-11-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)
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n/an/an/an/a 96n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		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 99.3n/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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		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 99.3n/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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM43252
PNG
(2-(2-bromobenzyl)oxybenzoic acid | 2-[(2-bromophen...)
Show SMILES OC(=O)c1ccccc1OCc1ccccc1Br
Show InChI InChI=1S/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
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n/an/an/an/a 109n/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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54606
PNG
(4-[3-(4-chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]be...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccc(Cl)cc1 |c:12|
Show InChI InChI=1S/C21H18ClN3O2S/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)25(24-20)18-10-12-19(13-11-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)
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n/an/an/an/a 113n/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 (2009)


BindingDB Entry DOI: 10.7270/Q22N50Q3
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		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 142n/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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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n/an/an/an/a 377n/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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54578
PNG
(1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[3-(4-metho...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2ccccc2F)n1
Show InChI InChI=1S/C22H23FN4O3/c1-29-17-8-6-16(7-9-17)22-24-20(30-25-22)10-11-21(28)27-14-12-26(13-15-27)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2C53J83
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54549
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-(3-phen...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(CC1)C(=O)CCc1nc(no1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-17-8-9-18(2)20(16-17)26-12-14-27(15-13-26)22(28)11-10-21-24-23(25-29-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54629
PNG
(2-chloranyl-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-di...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(Cl)c(c1)C(O)=O)c1ccccc1 |c:11|
Show InChI InChI=1S/C23H19ClN2O3/c1-29-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)25-26(22)17-9-12-20(24)19(13-17)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
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n/an/an/an/a 1.03E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54545
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(3-m...)
Show SMILES COc1cccc(c1)-c1noc(CCC(=O)N2CCN(CC2)c2cc(C)ccc2C)n1
Show InChI InChI=1S/C24H28N4O3/c1-17-7-8-18(2)21(15-17)27-11-13-28(14-12-27)23(29)10-9-22-25-24(26-31-22)19-5-4-6-20(16-19)30-3/h4-8,15-16H,9-14H2,1-3H3
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n/an/an/an/a 1.49E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54542
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(4-m...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2cc(C)ccc2C)n1
Show InChI InChI=1S/C24H28N4O3/c1-17-4-5-18(2)21(16-17)27-12-14-28(15-13-27)23(29)11-10-22-25-24(26-31-22)19-6-8-20(30-3)9-7-19/h4-9,16H,10-15H2,1-3H3
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n/an/an/an/a 1.57E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2C53J83
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54542
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(4-m...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2cc(C)ccc2C)n1
Show InChI InChI=1S/C24H28N4O3/c1-17-4-5-18(2)21(16-17)27-12-14-28(15-13-27)23(29)11-10-22-25-24(26-31-22)19-6-8-20(30-3)9-7-19/h4-9,16H,10-15H2,1-3H3
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n/an/an/an/a 1.71E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54551
PNG
(3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(CC1)C(=O)CCc1nc(no1)-c1ccc(Br)cc1
Show InChI InChI=1S/C23H25BrN4O2/c1-16-3-4-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-7-19(24)8-6-18/h3-8,15H,9-14H2,1-2H3
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n/an/an/an/a 1.83E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54547
PNG
(1-[4-(2-chlorophenyl)-1-piperazinyl]-3-[3-(4-metho...)
Show SMILES COc1ccc(cc1)-c1noc(CCC(=O)N2CCN(CC2)c2ccccc2Cl)n1
Show InChI InChI=1S/C22H23ClN4O3/c1-29-17-8-6-16(7-9-17)22-24-20(30-25-22)10-11-21(28)27-14-12-26(13-15-27)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3
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n/an/an/an/a 1.87E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2JQ0ZF7
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54612
PNG
(2-[4-[bis(fluoranyl)methylsulfonyl]phenyl]-5-(4-br...)
Show SMILES FC(F)S(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccc(Br)cc1 |c:14|
Show InChI InChI=1S/C22H17BrF2N2O2S/c23-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)27(26-20)18-10-12-19(13-11-18)30(28,29)22(24)25/h1-13,21-22H,14H2
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n/an/an/an/a 2.49E+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 (2009)


BindingDB Entry DOI: 10.7270/Q22N50Q3
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		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 |c:6|
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 2.61E+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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54693
PNG
(UNM-0000305812 | cid_23675324 | sodium;(2R)-2-(6-m...)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C([O-])=O
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m1/s1
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n/an/an/an/a 3.11E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2D21W1M
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54595
PNG
(3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)c1ccccc1 |t:9|
Show InChI InChI=1S/C22H19ClN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3
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n/an/an/an/a 3.19E+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 (2009)


BindingDB Entry DOI: 10.7270/Q22N50Q3
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM43246
PNG
(2-(2,5-dimethyl-3-furoyl)oxybenzoic acid | 2-(2,5-...)
Show SMILES Cc1cc(C(=O)Oc2ccccc2C(O)=O)c(C)o1
Show InChI InChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16)
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n/an/an/an/a 3.66E+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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54545
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(3-m...)
Show SMILES COc1cccc(c1)-c1noc(CCC(=O)N2CCN(CC2)c2cc(C)ccc2C)n1
Show InChI InChI=1S/C24H28N4O3/c1-17-7-8-18(2)21(15-17)27-11-13-28(14-12-27)23(29)10-9-22-25-24(26-31-22)19-5-4-6-20(16-19)30-3/h4-8,15-16H,9-14H2,1-3H3
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n/an/an/an/a 3.83E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2C53J83
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		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 4.03E+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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54694
PNG
(1-(2-nitrophenyl)-3-phenyl-2-propyn-1-one | 1-(2-n...)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)C#Cc1ccccc1
Show InChI InChI=1S/C15H9NO3/c17-15(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)16(18)19/h1-9H
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n/an/an/an/a 7.62E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM43249
PNG
(2-[(1-ethyl-1H-indol-3-yl)methylene]-1H-indene-1,3...)
Show SMILES [#6]-[#6]-n1cc(\[#6]=[#6]-2/[#6](=O)-c3ccccc3-[#6]-2=O)c2ccccc12
Show InChI InChI=1S/C20H15NO2/c1-2-21-12-13(14-7-5-6-10-18(14)21)11-17-19(22)15-8-3-4-9-16(15)20(17)23/h3-12H,2H2,1H3
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n/an/an/an/a 7.96E+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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM43247
PNG
(2-[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio...)
Show SMILES Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)no1
Show InChI InChI=1S/C17H13N5O3S/c1-10-7-13(22-25-10)19-14(23)9-26-17-20-15(11-5-3-2-4-6-11)12(8-18)16(24)21-17/h2-7H,9H2,1H3,(H,19,22,23)(H,20,21,24)
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n/an/an/an/a 8.92E+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/Q2XS5SSN
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54621
PNG
(1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(4-methoxy...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccc(F)cc1)c1ccccc1F |t:9|
Show InChI InChI=1S/C22H18F2N2O/c1-27-18-12-8-15(9-13-18)20-14-22(16-6-10-17(23)11-7-16)26(25-20)21-5-3-2-4-19(21)24/h2-13,22H,14H2,1H3
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n/an/an/an/a 1.35E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54603
PNG
(3-(4-methoxyphenyl)-1-phenyl-5-[2-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccccc1C(F)(F)F)c1ccccc1 |t:9|
Show InChI InChI=1S/C23H19F3N2O/c1-29-18-13-11-16(12-14-18)21-15-22(28(27-21)17-7-3-2-4-8-17)19-9-5-6-10-20(19)23(24,25)26/h2-14,22H,15H2,1H3
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n/an/an/an/a 1.60E+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 (2009)


BindingDB Entry DOI: 10.7270/Q22N50Q3
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54603
PNG
(3-(4-methoxyphenyl)-1-phenyl-5-[2-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccccc1C(F)(F)F)c1ccccc1 |t:9|
Show InChI InChI=1S/C23H19F3N2O/c1-29-18-13-11-16(12-14-18)21-15-22(28(27-21)17-7-3-2-4-8-17)19-9-5-6-10-20(19)23(24,25)26/h2-14,22H,15H2,1H3
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n/an/an/an/a 1.77E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2KK9971
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54701
PNG
(1-(4-fluorophenyl)-3-phenyl-2-propyn-1-one | 1-(4-...)
Show SMILES Fc1ccc(cc1)C(=O)C#Cc1ccccc1
Show InChI InChI=1S/C15H9FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H
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n/an/an/an/a 1.82E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM7392
PNG
(2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-...)
Show SMILES O=C1Nc2ccccc2\C1=C1\Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM50218896
PNG
(7-fluoroindirubin | CHEMBL243986 | cid_11847138)
Show SMILES Fc1cccc2C(C(=O)Nc12)=C1Nc2ccccc2C1=O |w:11.13|
Show InChI InChI=1S/C16H9FN2O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)14-15(20)8-4-1-2-7-11(8)18-14/h1-7,18H,(H,19,21)
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM50218890
PNG
(7-bromoindirubin | CHEMBL397718 | cid_11845789)
Show SMILES Brc1cccc2C(C(=O)Nc12)=C1Nc2ccccc2C1=O |w:11.13|
Show InChI InChI=1S/C16H9BrN2O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)14-15(20)8-4-1-2-7-11(8)18-14/h1-7,18H,(H,19,21)
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM50218889
PNG
(7-chloroindirubin | CHEMBL243777 | cid_11847137)
Show SMILES Clc1cccc2C(C(=O)Nc12)=C1Nc2ccccc2C1=O |w:11.13|
Show InChI InChI=1S/C16H9ClN2O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)14-15(20)8-4-1-2-7-11(8)18-14/h1-7,18H,(H,19,21)
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54680
PNG
((3Z)-5-bromanyl-3-(3-oxidanylidene-1H-indol-2-ylid...)
Show SMILES Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1 |w:8.20|
Show InChI InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54681
PNG
(3-[3-(hydroxyamino)-1H-indol-2-yl]-2-indolone | 3-...)
Show SMILES ONc1c([nH]c2ccccc12)C1=c2ccccc2=NC1=O |c:13,20|
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54682
PNG
(5-bromanyl-3-[3-(oxidanylamino)-1H-indol-2-yl]indo...)
Show SMILES ONc1c([nH]c2ccccc12)C1=c2cc(Br)ccc2=NC1=O |c:13,21|
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18,20,22H
UniProtKB/TrEMBL

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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54683
PNG
(7-fluoranyl-3-[3-(oxidanylamino)-1H-indol-2-yl]ind...)
Show SMILES ONc1c([nH]c2ccccc12)C1=c2cccc(F)c2=NC1=O |c:13,21|
Show InChI InChI=1S/C16H10FN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18,20,22H
UniProtKB/TrEMBL

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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54684
PNG
(7-chloranyl-3-[3-(oxidanylamino)-1H-indol-2-yl]ind...)
Show SMILES ONc1c([nH]c2ccccc12)C1=c2cccc(Cl)c2=NC1=O |c:13,21|
Show InChI InChI=1S/C16H10ClN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18,20,22H
UniProtKB/TrEMBL

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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54685
PNG
(7-bromanyl-3-[3-(oxidanylamino)-1H-indol-2-yl]indo...)
Show SMILES ONc1c([nH]c2ccccc12)C1=c2cccc(Br)c2=NC1=O |c:13,21|
Show InChI InChI=1S/C16H10BrN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18,20,22H
UniProtKB/TrEMBL

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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54687
PNG
(2-amino-5-benzoyl-1-butylsulfonyl-4-(3,4,5-trimeth...)
Show SMILES CCCCS(=O)(=O)n1c(N)c(C#N)c(c1C(=O)c1ccccc1)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H27N3O6S/c1-5-6-12-35(30,31)28-22(23(29)16-10-8-7-9-11-16)21(18(15-26)25(28)27)17-13-19(32-2)24(34-4)20(14-17)33-3/h7-11,13-14H,5-6,12,27H2,1-4H3
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54688
PNG
(2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulf...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(N)c(C#N)c(c1C(=O)c1ccc(Br)cc1)-c1ccccc1
Show InChI InChI=1S/C25H18BrN3O4S/c1-33-19-11-13-20(14-12-19)34(31,32)29-23(24(30)17-7-9-18(26)10-8-17)22(21(15-27)25(29)28)16-5-3-2-4-6-16/h2-14H,28H2,1H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
GTPase KRas [1-37]


(Homo sapiens (Human))		BDBM54689
PNG
(2-amino-5-benzoyl-4-(5-bromo-3-pyridinyl)-1-(4-met...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(N)c(C#N)c(c1C(=O)c1ccccc1)-c1cncc(Br)c1
Show InChI InChI=1S/C24H17BrN4O4S/c1-33-18-7-9-19(10-8-18)34(31,32)29-22(23(30)15-5-3-2-4-6-15)21(20(12-26)24(29)27)16-11-17(25)14-28-13-16/h2-11,13-14H,27H2,1H3
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n/an/an/an/a 3.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q23N21VG
More data for this
Ligand-Target Pair
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