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Compile Data Set for Download or QSAR

Found 11877 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas'   
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
GTPase KRas


(Homo sapiens (Human))		BDBM50586341
PNG
(CHEMBL5077647)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1c(F)c(N)cc(C)c1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 3.30n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50586342
PNG
(CHEMBL5092687)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1nc(N)cc(C)c1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50586343
PNG
(CHEMBL5074707)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1cc(O)cc3ccccc13)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a<6.10n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50586344
PNG
(CHEMBL5073894)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1c(F)c(N)ccc1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 6.60n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50539763
PNG
(Adagrasib | Mrtx-849 | Mrtx849)
Show SMILES CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12
Show InChI InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
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n/an/an/an/a 10n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113006
BindingDB Entry DOI: 10.7270/Q2G44VBP
More data for this
Ligand-Target Pair
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
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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))		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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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


(Homo sapiens (Human))		BDBM50586345
PNG
(CHEMBL5090056)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1cc(O)cc3ccccc13)nc(OC[C@@H]1C[C@H](F)CN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
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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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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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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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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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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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


(Homo sapiens (Human))		CHEMBL5174597
PNG
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TBA



Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50549221
PNG
(CHEMBL4293433)
Show SMILES Oc1cc(Cl)c(I)cc1NCC(=O)N1CCN(CC1)C(=O)C=C
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TBA

Assay Description
Inhibition of KRas G12C mutant in human NCI-H1792 cells assessed as antiproliferative activity incubated for 3 days by CellTiter-Glo assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
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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n/an/an/an/a 748n/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))		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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n/an/an/an/a 869n/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))		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


(Homo sapiens (Human))		BDBM50139187
PNG
(4-(2-cyclohexylethyl)-23-oxo-8-oxa-1,15,17,21-tetr...)
Show SMILES O=C1CN2CCN1Cc1cc(Oc3cc(Cn4cncc4C2)ccc3C#N)ccc1CCC1CCCCC1
Show InChI InChI=1S/C31H35N5O2/c32-16-26-9-7-24-14-30(26)38-29-11-10-25(8-6-23-4-2-1-3-5-23)27(15-29)19-35-13-12-34(21-31(35)37)20-28-17-33-22-36(28)18-24/h7,9-11,14-15,17,22-23H,1-6,8,12-13,18-21H2
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n/an/an/an/a 1.07E+3n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras

J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
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


(Homo sapiens (Human))		BDBM50586346
PNG
(CHEMBL5079099)
Show SMILES C[C@H]1CN(CCN1c1nc(OCc2cn(C)cn2)nc2C[C@H](CCc12)c1cc(O)cc2ccccc12)C(=O)C=C |r|
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n/an/an/an/a 3.00E+3n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis

Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
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


(Homo sapiens (Human))		BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras

J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
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


(Homo sapiens (Human))		BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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n/an/an/an/a 1.58E+4n/an/an/an/a


TBA

Assay Description
Inhibition of KRas activation in HEK 293T-REx Flp-In cells harboring Venus-RBD-CRD/mCherry-CAAX assessed as reduction in Venus-RBD-CRD recruitment to...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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


(Homo sapiens (Human))		BDBM50549220
PNG
(CHEMBL4795772)
Show SMILES CCCC(CCC)COC(=O)[C@@H](C)NP(=O)(OCCNC(=O)CCl)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2C1N=C(N)NC2=O |r,c:39,t:44|
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n/an/an/an/a 2.66E+4n/an/an/an/a


TBA

Assay Description
Inhibition of KRas G12C mutant in human H358 cells assessed as antiproliferative activity incubated for 3 days by CellTiter-Glo assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair
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