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PubMed code 31531201

Compile data set for download or QSAR
Found 37 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
GTPase KRas


(Homo sapiens (Human))		BDBM50517181
PNG
(CHEMBL4541628)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12
Show InChI InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35)
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n/an/a 109n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517187
PNG
(CHEMBL4464335 | US11053226, Example 1-7)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)
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n/an/a 115n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517173
PNG
(CHEMBL4579956 | US11053226, Example 3-2)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C30H31BrN4O4/c1-3-27(37)34-15-21(16-34)32-26(36)17-35-24-10-9-20(31)13-23(24)28(29(35)18-7-8-18)30(38)33-12-11-22-19(14-33)5-4-6-25(22)39-2/h3-6,9-10,13,18,21H,1,7-8,11-12,14-17H2,2H3,(H,32,36)
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n/an/a 139n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517182
PNG
(CHEMBL4591653 | US11053226, Example 3-1)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C29H31ClN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35)
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n/an/a 150n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517180
PNG
(CHEMBL4457550 | US11053226, Example 82)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12
Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-13-20(14-32)30-25(34)16-33-15-23(22-11-19(29)10-17(2)27(22)33)28(36)31-9-8-21-18(12-31)6-5-7-24(21)37-3/h4-7,10-11,15,20H,1,8-9,12-14,16H2,2-3H3,(H,30,34)
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n/an/a 174n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517187
PNG
(CHEMBL4464335 | US11053226, Example 1-7)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)
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n/an/a 219n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517181
PNG
(CHEMBL4541628)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12
Show InChI InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35)
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n/an/a 299n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517179
PNG
(CHEMBL4520093 | US11053226, Example 13)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
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n/an/a 299n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517189
PNG
(CHEMBL4573277 | US11053226, Example 41)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Cl)cc12
Show InChI InChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
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n/an/a 369n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517173
PNG
(CHEMBL4579956 | US11053226, Example 3-2)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C30H31BrN4O4/c1-3-27(37)34-15-21(16-34)32-26(36)17-35-24-10-9-20(31)13-23(24)28(29(35)18-7-8-18)30(38)33-12-11-22-19(14-33)5-4-6-25(22)39-2/h3-6,9-10,13,18,21H,1,7-8,11-12,14-17H2,2H3,(H,32,36)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517184
PNG
(CHEMBL4444447 | US11053226, Example 76)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C27H27BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33)
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n/an/a 638n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517182
PNG
(CHEMBL4591653 | US11053226, Example 3-1)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C29H31ClN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35)
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n/an/a 683n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517188
PNG
(CHEMBL4476533 | US11053226, Example 129)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)N3CCc4ccccc4C3)c2c1
Show InChI InChI=1S/C26H25BrN4O3/c1-2-25(33)31-13-20(14-31)28-24(32)16-30-15-22(21-11-19(27)7-8-23(21)30)26(34)29-10-9-17-5-3-4-6-18(17)12-29/h2-8,11,15,20H,1,9-10,12-14,16H2,(H,28,32)
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n/an/a 1.27E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517186
PNG
(CHEMBL4570206 | US11053226, Example 109)
Show SMILES Clc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrClN4O3/c1-2-25(34)32-12-18(13-32)29-24(33)15-31-14-21(20-10-17(27)6-7-23(20)31)26(35)30-9-8-19-16(11-30)4-3-5-22(19)28/h2-7,10,14,18H,1,8-9,11-13,15H2,(H,29,33)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517178
PNG
(CHEMBL4456127 | US11053226, Example 114)
Show SMILES Fc1ccc2CN(CCc2c1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
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n/an/a 1.37E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517179
PNG
(CHEMBL4520093 | US11053226, Example 13)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
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n/an/a 1.68E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517174
PNG
(CHEMBL4435858 | US11053226, Example 97)
Show SMILES Clc1ccc2CN(CCc2c1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrClN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517185
PNG
(CHEMBL4466759 | US11053226, Example 118)
Show SMILES Fc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-18(13-32)29-24(33)15-31-14-21(20-10-17(27)6-7-23(20)31)26(35)30-9-8-19-16(11-30)4-3-5-22(19)28/h2-7,10,14,18H,1,8-9,11-13,15H2,(H,29,33)
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n/an/a 2.12E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517183
PNG
(CHEMBL4577812)
Show SMILES Brc1ccc(OCC(=O)NC2CN(C2)C(=O)C=C)c(c1)C(=O)N1CC=C(C1)c1ccccc1 |c:26|
Show InChI InChI=1S/C25H24BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h2-10,12,20H,1,11,13-16H2,(H,27,30)
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n/an/a 2.78E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517189
PNG
(CHEMBL4573277 | US11053226, Example 41)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Cl)cc12
Show InChI InChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
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n/an/a 3.55E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517176
PNG
(CHEMBL4569400 | US11053226, Example 140)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)NCCc3ccccc3)c2c1
Show InChI InChI=1S/C25H25BrN4O3/c1-2-24(32)30-13-19(14-30)28-23(31)16-29-15-21(20-12-18(26)8-9-22(20)29)25(33)27-11-10-17-6-4-3-5-7-17/h2-9,12,15,19H,1,10-11,13-14,16H2,(H,27,33)(H,28,31)
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n/an/a 4.26E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517177
PNG
(CHEMBL4522790 | US11053226, Example 155)
Show SMILES CN(Cc1ccccc1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
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n/an/a 6.63E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517187
PNG
(CHEMBL4464335 | US11053226, Example 1-7)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human A549 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF ad...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517183
PNG
(CHEMBL4577812)
Show SMILES Brc1ccc(OCC(=O)NC2CN(C2)C(=O)C=C)c(c1)C(=O)N1CC=C(C1)c1ccccc1 |c:26|
Show InChI InChI=1S/C25H24BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h2-10,12,20H,1,11,13-16H2,(H,27,30)
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n/an/a 1.13E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517184
PNG
(CHEMBL4444447 | US11053226, Example 76)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C27H27BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33)
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n/an/a 1.14E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517180
PNG
(CHEMBL4457550 | US11053226, Example 82)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12
Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-13-20(14-32)30-25(34)16-33-15-23(22-11-19(29)10-17(2)27(22)33)28(36)31-9-8-21-18(12-31)6-5-7-24(21)37-3/h4-7,10-11,15,20H,1,8-9,12-14,16H2,2-3H3,(H,30,34)
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n/an/a 1.28E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517175
PNG
(CHEMBL4455193 | US11053226, Example 163)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C24H23BrN4O3/c1-2-23(31)29-12-18(13-29)27-22(30)15-28-14-20(19-10-17(25)8-9-21(19)28)24(32)26-11-16-6-4-3-5-7-16/h2-10,14,18H,1,11-13,15H2,(H,26,32)(H,27,30)
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n/an/a 1.42E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517174
PNG
(CHEMBL4435858 | US11053226, Example 97)
Show SMILES Clc1ccc2CN(CCc2c1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrClN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
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n/an/a 1.79E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517186
PNG
(CHEMBL4570206 | US11053226, Example 109)
Show SMILES Clc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrClN4O3/c1-2-25(34)32-12-18(13-32)29-24(33)15-31-14-21(20-10-17(27)6-7-23(20)31)26(35)30-9-8-19-16(11-30)4-3-5-22(19)28/h2-7,10,14,18H,1,8-9,11-13,15H2,(H,29,33)
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n/an/a 2.39E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517178
PNG
(CHEMBL4456127 | US11053226, Example 114)
Show SMILES Fc1ccc2CN(CCc2c1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517185
PNG
(CHEMBL4466759 | US11053226, Example 118)
Show SMILES Fc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-18(13-32)29-24(33)15-31-14-21(20-10-17(27)6-7-23(20)31)26(35)30-9-8-19-16(11-30)4-3-5-22(19)28/h2-7,10,14,18H,1,8-9,11-13,15H2,(H,29,33)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517188
PNG
(CHEMBL4476533 | US11053226, Example 129)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)N3CCc4ccccc4C3)c2c1
Show InChI InChI=1S/C26H25BrN4O3/c1-2-25(33)31-13-20(14-31)28-24(32)16-30-15-22(21-11-19(27)7-8-23(21)30)26(34)29-10-9-17-5-3-4-6-18(17)12-29/h2-8,11,15,20H,1,9-10,12-14,16H2,(H,28,32)
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n/an/a 3.65E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517176
PNG
(CHEMBL4569400 | US11053226, Example 140)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)NCCc3ccccc3)c2c1
Show InChI InChI=1S/C25H25BrN4O3/c1-2-24(32)30-13-19(14-30)28-23(31)16-29-15-21(20-12-18(26)8-9-22(20)29)25(33)27-11-10-17-6-4-3-5-7-17/h2-9,12,15,19H,1,10-11,13-14,16H2,(H,27,33)(H,28,31)
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n/an/a 4.12E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517177
PNG
(CHEMBL4522790 | US11053226, Example 155)
Show SMILES CN(Cc1ccccc1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
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n/an/a 5.27E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517175
PNG
(CHEMBL4455193 | US11053226, Example 163)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)cc(C(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C24H23BrN4O3/c1-2-23(31)29-12-18(13-29)27-22(30)15-28-14-20(19-10-17(25)8-9-21(19)28)24(32)26-11-16-6-4-3-5-7-16/h2-10,14,18H,1,11-13,15H2,(H,26,32)(H,27,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517190
PNG
(CHEMBL4525691 | US11053226, Example 180)
Show SMILES Brc1ccc2n(CC(=O)NC3CN(C3)C(=O)C=C)ccc2c1
Show InChI InChI=1S/C16H16BrN3O2/c1-2-16(22)20-8-13(9-20)18-15(21)10-19-6-5-11-7-12(17)3-4-14(11)19/h2-7,13H,1,8-10H2,(H,18,21)
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n/an/a>2.50E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50517187
PNG
(CHEMBL4464335 | US11053226, Example 1-7)
Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12
Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to KRAS (unknown origin) by H-ddNMR analysis

ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%