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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50539763'   
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))
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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3.70E+3n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant KRAS G12C mutant (unknown origin) assessed as rate of inactivation by LC-MS analysis


J Med Chem 63: 6679-6693 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02052
BindingDB Entry DOI: 10.7270/Q2G164C5
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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3.70E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00099
BindingDB Entry DOI: 10.7270/Q25B06J8
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/a 5n/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 incubated for 24 hrs by in-cell western method


J Med Chem 63: 6679-6693 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02052
BindingDB Entry DOI: 10.7270/Q2G164C5
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/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in p-ERK levels


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB
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/a 14n/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 incubated for 3 hrs by in-cell western method


J Med Chem 63: 6679-6693 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02052
BindingDB Entry DOI: 10.7270/Q2G164C5
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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PC cid
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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