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Compile Data Set for Download or QSAR

Found 182 hits of ic50 data for polymerid = 50006227   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GTPase KRas


(Homo sapiens (Human))
BDBM50527057
PNG
(CHEMBL4461434)
Show SMILES C[C@@H]1CN2[C@H](CN1C(=O)C=C)C(=O)N(C)c1cnc3c(F)c(c(Cl)cc3c21)-c1c(O)cccc1F
Show InChI InChI=1S/C25H21ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h4-9,12,17,33H,1,10-11H2,2-3H3/t12-,17-/m1/s1
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n/an/a<5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514386
PNG
(CHEMBL4456801)
Show SMILES CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(C)ccc2[nH]ncc12
Show InChI InChI=1S/C32H31ClN6O2/c1-5-29(40)37-12-14-38(15-13-37)31-23-16-25(33)22(30-20(4)10-11-26-24(30)18-34-36-26)17-28(23)39(32(41)35-31)27-9-7-6-8-21(27)19(2)3/h5-11,16-19H,1,12-15H2,2-4H3,(H,34,36)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514393
PNG
(CHEMBL4539214)
Show SMILES CC(C)c1nccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H30ClFN6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-20(31)26(24-21(32)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521252
PNG
(CHEMBL4568148)
Show SMILES Cc1ccc2[nH]ncc2c1-c1cc2nc(NC3CCN(CC3)C3CC3)nc3N4CCN(C[C@H]4COc(c1Cl)c23)C(=O)C=C
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n/an/a 12n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521250
PNG
(CHEMBL4475526)
Show SMILES Cc1ccc2[nH]ncc2c1-c1cc2ncnc3N4CCN(C[C@H]4COc(c1Cl)c23)C(=O)C=C
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n/an/a 12n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527051
PNG
(CHEMBL4591572)
Show SMILES Oc1cccc(F)c1-c1c(Cl)cc2c3N4CCN(C[C@@H]4COc3cnc2c1F)C(=O)C=C
Show InChI InChI=1S/C23H18ClF2N3O3/c1-2-18(31)28-6-7-29-12(10-28)11-32-17-9-27-22-13(23(17)29)8-14(24)19(21(22)26)20-15(25)4-3-5-16(20)30/h2-5,8-9,12,30H,1,6-7,10-11H2/t12-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521253
PNG
(CHEMBL4566835)
Show SMILES CN(C)CCNc1nc2N3CCN(C[C@H]3COc3c(Cl)c(cc(n1)c23)-c1c(C)ccc2[nH]ncc12)C(=O)C=C
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n/an/a 18n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527059
PNG
(CHEMBL4452974)
Show SMILES CN1C(=O)[C@H]2CN(CCN2c2c1cnc1c(F)c(c(Cl)cc21)-c1c(O)cccc1F)C(=O)C=C
Show InChI InChI=1S/C24H19ClF2N4O3/c1-3-18(33)30-7-8-31-16(11-30)24(34)29(2)15-10-28-22-12(23(15)31)9-13(25)19(21(22)27)20-14(26)5-4-6-17(20)32/h3-6,9-10,16,32H,1,7-8,11H2,2H3/t16-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521251
PNG
(CHEMBL4443236)
Show SMILES CN(C)C1CN(C1)c1nc2N3CCN(C[C@H]3COc3c(Cl)c(cc(n1)c23)-c1c(C)ccc2[nH]ncc12)C(=O)C=C
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n/an/a 19n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514400
PNG
(CHEMBL4434842)
Show SMILES CC(C)c1ncnc(C(C)C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H33ClFN7O3/c1-7-23(42)38-11-12-39(18(6)14-38)29-19-13-20(32)27(24-21(33)9-8-10-22(24)41)36-30(19)40(31(43)37-29)28-25(16(2)3)34-15-35-26(28)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521251
PNG
(CHEMBL4443236)
Show SMILES CN(C)C1CN(C1)c1nc2N3CCN(C[C@H]3COc3c(Cl)c(cc(n1)c23)-c1c(C)ccc2[nH]ncc12)C(=O)C=C
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n/an/a 21n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514379
PNG
(CHEMBL4452137)
Show SMILES CC(C)c1cccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H31ClFN5O3/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-22(32)27(26-23(33)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3/t19-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514400
PNG
(CHEMBL4434842)
Show SMILES CC(C)c1ncnc(C(C)C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H33ClFN7O3/c1-7-23(42)38-11-12-39(18(6)14-38)29-19-13-20(32)27(24-21(33)9-8-10-22(24)41)36-30(19)40(31(43)37-29)28-25(16(2)3)34-15-35-26(28)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514372
PNG
(CHEMBL4464232)
Show SMILES CCc1cccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H29ClFN5O3/c1-5-19-10-7-9-17(3)27(19)37-29-20(15-21(31)26(33-29)25-22(32)11-8-12-23(25)38)28(34-30(37)40)36-14-13-35(16-18(36)4)24(39)6-2/h6-12,15,18,38H,2,5,13-14,16H2,1,3-4H3/t18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514388
PNG
(CHEMBL4449810)
Show SMILES CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H30ClFN4O3/c1-5-28(39)35-13-14-36(19(4)17-35)30-22-15-23(32)21(29-24(33)10-8-12-27(29)38)16-26(22)37(31(40)34-30)25-11-7-6-9-20(25)18(2)3/h5-12,15-16,18-19,38H,1,13-14,17H2,2-4H3/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514379
PNG
(CHEMBL4452137)
Show SMILES CC(C)c1cccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H31ClFN5O3/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-22(32)27(26-23(33)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521249
PNG
(CHEMBL4452819)
Show SMILES Oc1cccc(F)c1-c1c(Cl)c2OC[C@@H]3CN(CCN3c3ncnc(c1F)c23)C(=O)C=C
Show InChI InChI=1S/C22H17ClF2N4O3/c1-2-14(31)28-6-7-29-11(8-28)9-32-21-17-20(26-10-27-22(17)29)19(25)16(18(21)23)15-12(24)4-3-5-13(15)30/h2-5,10-11,30H,1,6-9H2/t11-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521254
PNG
(CHEMBL4450793)
Show SMILES Oc1cccc(Cl)c1-c1cc2ncnc3N4CCN(C[C@H]4COc(c1Cl)c23)C(=O)C=C
Show InChI InChI=1S/C22H18Cl2N4O3/c1-2-17(30)27-6-7-28-12(9-27)10-31-21-19-15(25-11-26-22(19)28)8-13(20(21)24)18-14(23)4-3-5-16(18)29/h2-5,8,11-12,29H,1,6-7,9-10H2/t12-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514370
PNG
(CHEMBL4588277)
Show SMILES C[C@H]1CN(CCN1c1nc(=O)n(-c2c(ncnc2C2CC2)C2CC2)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C
Show InChI InChI=1S/C31H29ClFN7O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18/h3-6,13,15-18,41H,1,7-12,14H2,2H3/t16-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514370
PNG
(CHEMBL4588277)
Show SMILES C[C@H]1CN(CCN1c1nc(=O)n(-c2c(ncnc2C2CC2)C2CC2)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C
Show InChI InChI=1S/C31H29ClFN7O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18/h3-6,13,15-18,41H,1,7-12,14H2,2H3/t16-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514383
PNG
(CHEMBL4554946)
Show SMILES CCc1cccc(CC)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H31ClFN5O3/c1-5-19-10-8-11-20(6-2)28(19)38-30-21(16-22(32)27(34-30)26-23(33)12-9-13-24(26)39)29(35-31(38)41)37-15-14-36(17-18(37)4)25(40)7-3/h7-13,16,18,39H,3,5-6,14-15,17H2,1-2,4H3/t18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514395
PNG
(CHEMBL4527861)
Show SMILES CC(C)c1ncnc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C29H29ClFN7O3/c1-6-22(40)36-10-11-37(16(4)13-36)27-18-12-19(30)25(23-20(31)8-7-9-21(23)39)34-28(18)38(29(41)35-27)26-17(5)32-14-33-24(26)15(2)3/h6-9,12,14-16,39H,1,10-11,13H2,2-5H3/t16-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242325
PNG
(CHEMBL4072295)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1S/C108H182N44O25S2/c1-8-56(6)81-98(175)146-74(51-153)93(170)143-71(48-58-29-33-60(155)34-30-58)91(168)145-73(50-79(157)158)99(176)151-45-18-28-78(151)96(173)149-80(55(4)5)97(174)147-75(94(171)141-68(25-15-43-132-107(122)123)88(165)139-66(23-13-41-130-105(118)119)86(163)137-64(21-11-39-128-103(114)115)84(161)135-62(82(109)159)19-9-37-126-101(110)111)52-178-179-53-76(100(177)152-46-17-27-77(152)95(172)144-70(47-54(2)3)90(167)142-72(92(169)150-81)49-59-31-35-61(156)36-32-59)148-89(166)69(26-16-44-133-108(124)125)140-87(164)67(24-14-42-131-106(120)121)138-85(162)65(22-12-40-129-104(116)117)136-83(160)63(134-57(7)154)20-10-38-127-102(112)113/h29-36,54-56,62-78,80-81,153,155-156H,8-28,37-53H2,1-7H3,(H2,109,159)(H,134,154)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,171)(H,142,167)(H,143,170)(H,144,172)(H,145,168)(H,146,175)(H,147,174)(H,148,166)(H,149,173)(H,150,169)(H,157,158)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)/t56-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
BindingDB Entry DOI: 10.7270/Q2FF3VSX
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514378
PNG
(CHEMBL4450657)
Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H29ClFN5O3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-21(31)27(26-22(32)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3/t18-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514387
PNG
(CHEMBL4465551)
Show SMILES CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1F
Show InChI InChI=1S/C31H30ClFN4O2/c1-5-29(38)35-14-15-36(20(4)18-35)30-24-16-25(32)23(22-11-6-8-12-26(22)33)17-28(24)37(31(39)34-30)27-13-9-7-10-21(27)19(2)3/h5-13,16-17,19-20H,1,14-15,18H2,2-4H3/t20-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50507447
PNG
(CHEMBL4456598)
Show SMILES CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN(CC1)C(=O)C=C)c1cc(O)cc2ccccc12
Show InChI InChI=1S/C30H36N6O3/c1-3-28(38)34-13-15-35(16-14-34)29-25-10-12-36(27-18-23(37)17-21-7-4-5-9-24(21)27)19-26(25)31-30(32-29)39-20-22-8-6-11-33(22)2/h3-5,7,9,17-18,22,37H,1,6,8,10-16,19-20H2,2H3/t22-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis


ACS Med Chem Lett 9: 1230-1234 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00382
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514369
PNG
(CHEMBL4467413)
Show SMILES C[C@H]1CN(CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C
Show InChI InChI=1S/C31H31ClFN5O3/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h6-13,16,18,39H,1,14-15,17H2,2-5H3/t18-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514378
PNG
(CHEMBL4450657)
Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H29ClFN5O3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-21(31)27(26-22(32)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3/t18-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527058
PNG
(CHEMBL4455191)
Show SMILES C[C@@H]1CN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)-c2c(O)cccc2F)CN1C(=O)C=C
Show InChI InChI=1S/C24H21ClFN3O3/c1-3-22(31)28-11-14-12-32-21-9-27-19-8-15(23-18(26)5-4-6-20(23)30)17(25)7-16(19)24(21)29(14)10-13(28)2/h3-9,13-14,30H,1,10-12H2,2H3/t13-,14-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514381
PNG
(CHEMBL4516179)
Show SMILES CC(C)n1ncc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C28H29ClFN7O3/c1-6-22(39)34-10-11-35(17(5)14-34)25-18-12-19(29)24(23-20(30)8-7-9-21(23)38)32-26(18)36(28(40)33-25)27-16(4)13-31-37(27)15(2)3/h6-9,12-13,15,17,38H,1,10-11,14H2,2-5H3/t17-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514399
PNG
(CHEMBL4467518)
Show SMILES CC(C)c1cccnc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C29H28ClFN6O3/c1-5-23(39)35-12-13-36(17(4)15-35)27-19-14-20(30)25(24-21(31)9-6-10-22(24)38)33-28(19)37(29(40)34-27)26-18(16(2)3)8-7-11-32-26/h5-11,14,16-17,38H,1,12-13,15H2,2-4H3/t17-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514404
PNG
(CHEMBL4591772)
Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1Cl
Show InChI InChI=1S/C30H29Cl2N5O2/c1-5-26(38)35-14-15-36(19(4)17-35)28-22-16-24(32)27(21-11-6-8-12-23(21)31)33-29(22)37(30(39)34-28)25-13-9-7-10-20(25)18(2)3/h5-13,16,18-19H,1,14-15,17H2,2-4H3/t19-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514392
PNG
(CHEMBL4573279)
Show SMILES CC(C)c1ncsc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C27H26ClFN6O3S/c1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-17(28)23(21-18(29)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t15-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514394
PNG
(CHEMBL4578214)
Show SMILES CC(C)c1ccnc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H30ClFN6O3/c1-6-24(40)36-12-13-37(17(4)15-36)28-20-14-21(31)26(25-22(32)8-7-9-23(25)39)34-29(20)38(30(41)35-28)27-18(5)33-11-10-19(27)16(2)3/h6-11,14,16-17,39H,1,12-13,15H2,2-5H3/t17-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514390
PNG
(CHEMBL4450519)
Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1F
Show InChI InChI=1S/C30H29ClFN5O2/c1-5-26(38)35-14-15-36(19(4)17-35)28-22-16-23(31)27(21-11-6-8-12-24(21)32)33-29(22)37(30(39)34-28)25-13-9-7-10-20(25)18(2)3/h5-13,16,18-19H,1,14-15,17H2,2-4H3/t19-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514402
PNG
(CHEMBL4535757)
Show SMILES CC(C)c1nccc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514383
PNG
(CHEMBL4554946)
Show SMILES CCc1cccc(CC)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H31ClFN5O3/c1-5-19-10-8-11-20(6-2)28(19)38-30-21(16-22(32)27(34-30)26-23(33)12-9-13-24(26)39)29(35-31(38)41)37-15-14-36(17-18(37)4)25(40)7-3/h7-13,16,18,39H,3,5-6,14-15,17H2,1-2,4H3/t18-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514389
PNG
(CHEMBL4439782)
Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C29H27ClFN5O3/c1-4-24(38)34-12-14-35(15-13-34)27-19-16-20(30)26(25-21(31)9-7-11-23(25)37)32-28(19)36(29(39)33-27)22-10-6-5-8-18(22)17(2)3/h4-11,16-17,37H,1,12-15H2,2-3H3
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n/an/a 69n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50507447
PNG
(CHEMBL4456598)
Show SMILES CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN(CC1)C(=O)C=C)c1cc(O)cc2ccccc12
Show InChI InChI=1S/C30H36N6O3/c1-3-28(38)34-13-15-35(16-14-34)29-25-10-12-36(27-18-23(37)17-21-7-4-5-9-24(21)27)19-26(25)31-30(32-29)39-20-22-8-6-11-33(22)2/h3-5,7,9,17-18,22,37H,1,6,8,10-16,19-20H2,2H3/t22-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis


ACS Med Chem Lett 9: 1230-1234 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00382
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527050
PNG
(CHEMBL4572730)
Show SMILES COc1c(c(Cl)cc2c3N4CCN(C[C@@H]4COc3cnc12)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C24H21ClFN3O4/c1-3-19(31)28-7-8-29-13(11-28)12-33-18-10-27-22-14(23(18)29)9-15(25)20(24(22)32-2)21-16(26)5-4-6-17(21)30/h3-6,9-10,13,30H,1,7-8,11-12H2,2H3/t13-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527054
PNG
(CHEMBL4453777)
Show SMILES Oc1cccc(F)c1-c1cc2ncc3NC(=O)[C@H]4CN(CCN4c3c2cc1Cl)C(=O)C=C
Show InChI InChI=1S/C23H18ClFN4O3/c1-2-20(31)28-6-7-29-18(11-28)23(32)27-17-10-26-16-9-12(14(24)8-13(16)22(17)29)21-15(25)4-3-5-19(21)30/h2-5,8-10,18,30H,1,6-7,11H2,(H,27,32)/t18-/m1/s1
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n/an/a 73n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514368
PNG
(CHEMBL4469638)
Show SMILES CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1ccccc1F
Show InChI InChI=1S/C30H28ClFN4O2/c1-4-28(37)34-13-15-35(16-14-34)29-23-17-24(31)22(21-10-5-7-11-25(21)32)18-27(23)36(30(38)33-29)26-12-8-6-9-20(26)19(2)3/h4-12,17-19H,1,13-16H2,2-3H3
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527052
PNG
(CHEMBL4483782)
Show SMILES Cc1ccc2[nH]ncc2c1-c1cc2ncc3OC[C@H]4CN(CCN4c3c2cc1Cl)C(=O)C=C
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n/an/a 81n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514392
PNG
(CHEMBL4573279)
Show SMILES CC(C)c1ncsc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C27H26ClFN6O3S/c1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-17(28)23(21-18(29)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t15-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242347
PNG
(CHEMBL4082777)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1S/C108H182N44O25S2/c1-8-56(6)81-98(175)146-74(51-153)93(170)143-71(48-58-29-33-60(155)34-30-58)91(168)145-73(50-79(157)158)99(176)151-45-18-28-78(151)96(173)149-80(55(4)5)97(174)147-75(94(171)141-68(25-15-43-132-107(122)123)88(165)139-66(23-13-41-130-105(118)119)86(163)137-64(21-11-39-128-103(114)115)84(161)135-62(82(109)159)19-9-37-126-101(110)111)52-178-179-53-76(100(177)152-46-17-27-77(152)95(172)144-70(47-54(2)3)90(167)142-72(92(169)150-81)49-59-31-35-61(156)36-32-59)148-89(166)69(26-16-44-133-108(124)125)140-87(164)67(24-14-42-131-106(120)121)138-85(162)65(22-12-40-129-104(116)117)136-83(160)63(134-57(7)154)20-10-38-127-102(112)113/h29-36,54-56,62-78,80-81,153,155-156H,8-28,37-53H2,1-7H3,(H2,109,159)(H,134,154)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,171)(H,142,167)(H,143,170)(H,144,172)(H,145,168)(H,146,175)(H,147,174)(H,148,166)(H,149,173)(H,150,169)(H,157,158)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)/t56-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
BindingDB Entry DOI: 10.7270/Q2FF3VSX
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521250
PNG
(CHEMBL4475526)
Show SMILES Cc1ccc2[nH]ncc2c1-c1cc2ncnc3N4CCN(C[C@H]4COc(c1Cl)c23)C(=O)C=C
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n/an/a 82n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514399
PNG
(CHEMBL4467518)
Show SMILES CC(C)c1cccnc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C29H28ClFN6O3/c1-5-23(39)35-12-13-36(17(4)15-35)27-19-14-20(30)25(24-21(31)9-6-10-22(24)38)33-28(19)37(29(40)34-27)26-18(16(2)3)8-7-11-32-26/h5-11,14,16-17,38H,1,12-13,15H2,2-4H3/t17-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleo...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50514396
PNG
(CHEMBL4452622)
Show SMILES CC(C)c1cccc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C31H31F2N5O3/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-23(33)27(26-22(32)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3/t19-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...


J Med Chem 63: 52-65 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01180
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50527046
PNG
(CHEMBL4567284)
Show SMILES Cc1c(c(Cl)cc2c3N4CCN(C[C@@H]4COc3cnc12)C(=O)C=C)-c1c(O)cccc1F
Show InChI InChI=1S/C24H21ClFN3O3/c1-3-20(31)28-7-8-29-14(11-28)12-32-19-10-27-23-13(2)21(16(25)9-15(23)24(19)29)22-17(26)5-4-6-18(22)30/h3-6,9-10,14,30H,1,7-8,11-12H2,2H3/t14-/m1/s1
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n/an/a 97n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) a...


J Med Chem 63: 4468-4483 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01720
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50521255
PNG
(CHEMBL4455938)
Show SMILES Oc1cccc(F)c1-c1cc2ncnc3N4CCN(C[C@H]4COc(c1Cl)c23)C(=O)C=C
Show InChI InChI=1S/C22H18ClFN4O3/c1-2-17(30)27-6-7-28-12(9-27)10-31-21-19-15(25-11-26-22(19)28)8-13(20(21)23)18-14(24)4-3-5-16(18)29/h2-5,8,11-12,29H,1,6-7,9-10H2/t12-/m0/s1
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n/an/a 97n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs...


ACS Med Chem Lett 10: 10-11 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00576
More data for this
Ligand-Target Pair
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